diff --git a/README.md b/README.md index fd0d98d7..6cb43ad7 100644 --- a/README.md +++ b/README.md @@ -182,18 +182,20 @@ important entries are listed: ### Electronegativity scales -- Allen -- Allred & Rochow -- Cottrell & Sutton -- Ghosh -- Gordy -- Li & Xue -- Nagle -- Martynov & Batsanov -- Miedema -- Mulliken -- Pauling -- Sanderson +- Allen +- Allred & Rochow +- Cottrell & Sutton +- Ghosh +- Gordy +- Gunnarsson-Lundqvist +- Li & Xue +- Nagle +- Martynov & Batsanov +- Miedema +- Mulliken +- Pauling +- Robles-Bartolotti +- Sanderson ### Descriptive properties diff --git a/alembic/versions/55a636dde7bf_add_gl_and_rb_electronegativities.py b/alembic/versions/55a636dde7bf_add_gl_and_rb_electronegativities.py new file mode 100644 index 00000000..731132d4 --- /dev/null +++ b/alembic/versions/55a636dde7bf_add_gl_and_rb_electronegativities.py @@ -0,0 +1,29 @@ +"""add GL and RB electronegativities + +Revision ID: 55a636dde7bf +Revises: db2973cd13af +Create Date: 2024-11-10 21:39:28.836892 + +""" + +# revision identifiers, used by Alembic. +revision = '55a636dde7bf' +down_revision = 'db2973cd13af' +branch_labels = None +depends_on = None + +from alembic import op +import sqlalchemy as sa + + +def upgrade(): + + op.add_column("elements", sa.Column("en_gunnarsson_lundqvist", sa.Float)) + op.add_column("elements", sa.Column("en_robles_bartolotti", sa.Float)) + + +def downgrade(): + + with op.batch_alter_table("elements") as batch_op: + batch_op.drop_column("en_gunnarsson_lundqvist") + batch_op.drop_column("en_robles_bartolotti") \ No newline at end of file diff --git a/docs/source/_static/img/en_gunnarsson_lundqvist.png b/docs/source/_static/img/en_gunnarsson_lundqvist.png new file mode 100644 index 00000000..3cdbe5ed Binary files /dev/null and b/docs/source/_static/img/en_gunnarsson_lundqvist.png differ diff --git a/docs/source/_static/img/en_robles_bartolotti.png b/docs/source/_static/img/en_robles_bartolotti.png new file mode 100644 index 00000000..a01f867d Binary files /dev/null and b/docs/source/_static/img/en_robles_bartolotti.png differ diff --git a/docs/source/data.rst b/docs/source/data.rst index 5f737571..c6065a28 100644 --- a/docs/source/data.rst +++ b/docs/source/data.rst @@ -12,213 +12,217 @@ Elements The following data are currently available: -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| Attribute name | Description | Unit | Value origin | Citation keys | -+=========================================+======================================================================+================+==============+================================================+ -| ``abundance_crust`` | Abundance in the Earth's crust | mg/kg | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``abundance_sea`` | Abundance in the seas | mg/L | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``atomic_number`` | Atomic number | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``atomic_radius_rahm`` | Atomic radius by Rahm et al. | pm | stored | :cite:`Rahm2016,Rahm2017` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``atomic_radius`` | Atomic radius | pm | stored | :cite:`Slater1964` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``atomic_volume`` | Atomic volume | cm^3/mol | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``atomic_weight_uncertainty`` | Atomic weight uncertainty | Da | stored | :cite:`Meija2016,iupac-weights` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``atomic_weight`` | Relative atomic weight ([#f_atomic_weight]_) | Da | stored | :cite:`Meija2016,iupac-weights` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``block`` | Block in periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``boiling_point`` | Boiling point | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``c6_gb`` | C_6 dispersion coefficient according to Gould & Bučko | hartree/bohr^6 | stored | :cite:`Gould2016` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``c6`` | C_6 dispersion coefficient | hartree/bohr^6 | stored | :cite:`Chu2004,Tang1976` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``cas`` | Chemical Abstracts Serice identifier | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``covalent_radius_bragg`` | Covalent radius by Bragg | pm | stored | :cite:`Bragg1920` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``covalent_radius_cordero`` | Covalent radius by Cerdero et al. ([#f_covalent_radius_cordero]_) | pm | stored | :cite:`Cordero2008` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``covalent_radius_pyykko_double`` | Double bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009a` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``covalent_radius_pyykko_triple`` | Triple bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2005` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``covalent_radius_pyykko`` | Single bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``cpk_color`` | Element color in CPK convention as HEX codes. | | stored | :cite:`wiki-cpk` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``critical_pressure`` | Critical pressure | MPa | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``critical_temperature`` | Critical temperature | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``density`` | Density at 295K ([#f_density]_) | g/cm^3 | stored | :cite:`haynes2014crc,enwiki:1039678864` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``description`` | Short description of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``dipole_polarizability_unc`` | Uncertainty of the dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``dipole_polarizability`` | Dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``discoverers`` | The discoverers of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``discovery_location`` | The location where the element was discovered | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``discovery_year`` | The year the element was discovered | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``econf`` | Ground state electronic configuration | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electron_affinity`` | Electron affinity ([#f_electron_affinity]_) | eV | stored | :cite:`haynes2014crc,Andersen2004` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_allen`` | Allen's scale of electronegativity ([#f_electronegativity_allen]_) | eV | stored | :cite:`Mann2000a,Mann2000` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_allred_rochow`` | Allred and Rochow's scale of electronegativity | e^2/pm^2 | computed | :cite:`Allred1958` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_cottrell_sutton`` | Cottrell and Sutton's scale of electronegativity | e^0.5/pm^0.5 | computed | :cite:`Cottrell1951` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_ghosh`` | Ghosh's scale of electronegativity | 1/pm | stored | :cite:`Ghosh2005` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_gordy`` | Gordy's scale of electronegativity | e/pm | computed | :cite:`Gordy1946` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_li_xue`` | Li and Xue's scale of electronegativity | 1/pm | computed | :cite:`Li2006,Li2009` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_martynov_batsanov`` | Martynov and Batsanov's scale of electronegativity | eV^0.5 | computed | :cite:`Batsanov1982` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_mulliken`` | Mulliken's scale of electronegativity | eV | computed | :cite:`Mulliken1934` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_nagle`` | Nagle's scale of electronegativity | 1/bohr | computed | :cite:`Nagle1990` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_pauling`` | Pauling's scale of electronegativity | | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electronegativity_sanderson`` | Sanderson's scale of electronegativity | | computed | :cite:`Sanderson1951,Sanderson1952` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electrons`` | Number of electrons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``electrophilicity`` | Parr's electrophilicity index | | computed | :cite:`Parr1999` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``en_miedema`` | Miedema's scale of Electronegativity | V | stored | :cite:`deboer1988cohesion,ZHANG201658` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``evaporation_heat`` | Evaporation heat | kJ/mol | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``fusion_heat`` | Fusion heat | kJ/mol | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``gas_basicity`` | Gas basicity | kJ/mol | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``geochemical_class`` | Geochemical classification | | stored | :cite:`white2013geochemistry` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``glawe_number`` | Glawe's number (scale) | | stored | :cite:`Glawe2016` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``goldschmidt_class`` | Goldschmidt classification | | stored | :cite:`white2013geochemistry,wiki-goldschmidt` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``group`` | Group in the periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``hardness`` | Absolute hardness. Can also be calcualted for ions. | eV | computed | :cite:`ParrPearson1983` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``heat_of_formation`` | Heat of formation | kJ/mol | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``inchi`` | International Chemical Identifier | | computed | :cite:`IUPAC-InChI` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``ionenergy`` | See IonizationEnergy class documentation | | stored | :cite:`ionization_energies` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``ionic_radii`` | See IonicRadius class documentation | | stored | :cite:`Shannon1976,Lundberg2016` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``is_monoisotopic`` | Is the element monoisotopic | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``is_radioactive`` | Is the element radioactive | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``isotopes`` | See Isotope class documentation | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``jmol_color`` | Element color in Jmol convention as HEX codes. | | stored | :cite:`jmol-colors` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``lattice_constant`` | Lattice constant | angstrom | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``lattice_structure`` | Lattice structure code | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``mass_number`` | Mass number of the most abundant isotope | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``melting_point`` | Melting point | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``mendeleev_number`` | Mendeleev's number ([#f_mendeleev_number]_) | | stored | :cite:`Pettifor1984,Villars2004` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``metallic_radius_c12`` | Metallic radius with 12 nearest neighbors | pm | stored | :cite:`kyleandlaby` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``metallic_radius`` | Single-bond metallic radius | pm | stored | :cite:`kyleandlaby` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``miedema_electron_density`` | Electron density parameter from a model by Miedema | | stored | :cite:`deboer1988cohesion,ZHANG201658` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``miedema_molar_volume`` | Molar volume parameter from a model by Miedema | cm^3 | stored | :cite:`deboer1988cohesion,ZHANG201658` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``molar_heat_capacity`` | Molar heat capacity @ 25 C, 1 bar | J/mol/K | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``molcas_gv_color`` | Element color in MOCAS GV convention as HEX codes. | | stored | :cite:`molcas-colors` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``name_origin`` | Origin of the name | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``name`` | Name in English | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``neutrons`` | Number of neutrons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``nist_webbook_url`` | URL for the NIST Chemistry WebBook | | computed | :cite:`NIST-CH-WB` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``nvalence`` | Number of valence electrons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``oxides`` | Possible oxides based on oxidation numbers | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``oxistates`` | See OxidationState class documentation | | stored | :cite:`enwiki:1102394064` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``period`` | Period in periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``pettifor_number`` | Pettifor scale | | stored | :cite:`Pettifor1984` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``proton_affinity`` | Proton affinity | kJ/mol | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``protons`` | Number of protons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``sconst`` | See ScreeningConstant class documentation ([#f_sconst]_) | | stored | :cite:`Clementi1963,Clementi1967` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``series`` | Series in the periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``softness`` | Absolute softness. Can also be calculated for ions. | 1/eV | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``sources`` | Sources of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``specific_heat_capacity`` | Specific heat capacity @ 25 C, 1 bar | J/g/K | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``symbol`` | Chemical symbol | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``thermal_conductivity`` | Thermal conductivity @25 C | W/m/K | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``triple_point_pressure`` | Presseure of the triple point | kPa | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``triple_point_temperature`` | Temperature of the triple point | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``uses`` | Main applications of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_alvarez`` | Van der Waals radius according to Alvarez ([#f_vdw_radius_alvarez]_) | pm | stored | :cite:`Alvarez2013,Vogt2014` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_batsanov`` | Van der Waals radius according to Batsanov | pm | stored | :cite:`Batsanov2001` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_bondi`` | Van der Waals radius according to Bondi | pm | stored | :cite:`Bondi1964` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_dreiding`` | Van der Waals radius from the DREIDING FF | pm | stored | :cite:`Mayo1990` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_mm3`` | Van der Waals radius from the MM3 FF | pm | stored | :cite:`Allinger1994` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_rt`` | Van der Waals radius according to Rowland and Taylor | pm | stored | :cite:`Rowland1996` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_truhlar`` | Van der Waals radius according to Truhlar | pm | stored | :cite:`Mantina2009` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius_uff`` | Van der Waals radius from the UFF | pm | stored | :cite:`Rappe1992` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``vdw_radius`` | Van der Waals radius | pm | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ -| ``zeff`` | Effective nuclear charge | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------+ ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| Attribute name | Description | Unit | Value origin | Citation keys | ++=========================================+======================================================================+================+==============+======================================================+ +| ``abundance_crust`` | Abundance in the Earth's crust | mg/kg | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``abundance_sea`` | Abundance in the seas | mg/L | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_number`` | Atomic number | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_radius_rahm`` | Atomic radius by Rahm et al. | pm | stored | :cite:`Rahm2016,Rahm2017` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_radius`` | Atomic radius | pm | stored | :cite:`Slater1964` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_volume`` | Atomic volume | cm^3/mol | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_weight_uncertainty`` | Atomic weight uncertainty | Da | stored | :cite:`Meija2016,iupac-weights` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_weight`` | Relative atomic weight ([#f_atomic_weight]_) | Da | stored | :cite:`Meija2016,iupac-weights` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``block`` | Block in periodic table | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``boiling_point`` | Boiling point | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``c6_gb`` | C_6 dispersion coefficient according to Gould & Bučko | hartree/bohr^6 | stored | :cite:`Gould2016` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``c6`` | C_6 dispersion coefficient | hartree/bohr^6 | stored | :cite:`Chu2004,Tang1976` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``cas`` | Chemical Abstracts Serice identifier | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_bragg`` | Covalent radius by Bragg | pm | stored | :cite:`Bragg1920` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_cordero`` | Covalent radius by Cerdero et al. ([#f_covalent_radius_cordero]_) | pm | stored | :cite:`Cordero2008` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_pyykko_double`` | Double bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009a` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_pyykko_triple`` | Triple bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2005` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_pyykko`` | Single bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``cpk_color`` | Element color in CPK convention as HEX codes. | | stored | :cite:`wiki-cpk` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``critical_pressure`` | Critical pressure | MPa | stored | :cite:`haynes2016crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``critical_temperature`` | Critical temperature | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``density`` | Density at 295K ([#f_density]_) | g/cm^3 | stored | :cite:`haynes2014crc,enwiki:1039678864` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``description`` | Short description of the element | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``dipole_polarizability_unc`` | Uncertainty of the dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``dipole_polarizability`` | Dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``discoverers`` | The discoverers of the element | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``discovery_location`` | The location where the element was discovered | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``discovery_year`` | The year the element was discovered | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``econf`` | Ground state electronic configuration | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electron_affinity`` | Electron affinity ([#f_electron_affinity]_) | eV | stored | :cite:`haynes2014crc,Andersen2004` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_allen`` | Allen's scale of electronegativity ([#f_electronegativity_allen]_) | eV | stored | :cite:`Mann2000a,Mann2000` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_allred_rochow`` | Allred and Rochow's scale of electronegativity | e^2/pm^2 | computed | :cite:`Allred1958` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_cottrell_sutton`` | Cottrell and Sutton's scale of electronegativity | e^0.5/pm^0.5 | computed | :cite:`Cottrell1951` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_ghosh`` | Ghosh's scale of electronegativity | 1/pm | stored | :cite:`Ghosh2005` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_gordy`` | Gordy's scale of electronegativity | e/pm | computed | :cite:`Gordy1946` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_li_xue`` | Li and Xue's scale of electronegativity | 1/pm | computed | :cite:`Li2006,Li2009` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_martynov_batsanov`` | Martynov and Batsanov's scale of electronegativity | eV^0.5 | computed | :cite:`Batsanov1982` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_mulliken`` | Mulliken's scale of electronegativity | eV | computed | :cite:`Mulliken1934` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_nagle`` | Nagle's scale of electronegativity | 1/bohr | computed | :cite:`Nagle1990` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_pauling`` | Pauling's scale of electronegativity | | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_sanderson`` | Sanderson's scale of electronegativity | | computed | :cite:`Sanderson1951,Sanderson1952` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electrons`` | Number of electrons | | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electrophilicity`` | Parr's electrophilicity index | | computed | :cite:`Parr1999` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``en_gunnarsson_lundqvist`` | Gunnarsson-Lundqvist's scale of electronegativity | eV | stored | :cite:`GunnarssonLundqvist1979,RoblesBartolotti1984` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``en_miedema`` | Miedema's scale of Electronegativity | V | stored | :cite:`deboer1988cohesion,ZHANG201658` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``en_robles_bartolotti`` | Robles-Bartolotti's scale of electronegativity | eV | stored | :cite:`RoblesBartolotti1984` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``evaporation_heat`` | Evaporation heat | kJ/mol | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``fusion_heat`` | Fusion heat | kJ/mol | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``gas_basicity`` | Gas basicity | kJ/mol | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``geochemical_class`` | Geochemical classification | | stored | :cite:`white2013geochemistry` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``glawe_number`` | Glawe's number (scale) | | stored | :cite:`Glawe2016` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``goldschmidt_class`` | Goldschmidt classification | | stored | :cite:`white2013geochemistry,wiki-goldschmidt` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``group`` | Group in the periodic table | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``hardness`` | Absolute hardness. Can also be calcualted for ions. | eV | computed | :cite:`ParrPearson1983` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``heat_of_formation`` | Heat of formation | kJ/mol | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``inchi`` | International Chemical Identifier | | computed | :cite:`IUPAC-InChI` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``ionenergy`` | See IonizationEnergy class documentation | | stored | :cite:`ionization_energies` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``ionic_radii`` | See IonicRadius class documentation | | stored | :cite:`Shannon1976,Lundberg2016` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``is_monoisotopic`` | Is the element monoisotopic | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``is_radioactive`` | Is the element radioactive | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``isotopes`` | See Isotope class documentation | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``jmol_color`` | Element color in Jmol convention as HEX codes. | | stored | :cite:`jmol-colors` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``lattice_constant`` | Lattice constant | angstrom | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``lattice_structure`` | Lattice structure code | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``mass_number`` | Mass number of the most abundant isotope | | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``melting_point`` | Melting point | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``mendeleev_number`` | Mendeleev's number ([#f_mendeleev_number]_) | | stored | :cite:`Pettifor1984,Villars2004` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``metallic_radius_c12`` | Metallic radius with 12 nearest neighbors | pm | stored | :cite:`kyleandlaby` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``metallic_radius`` | Single-bond metallic radius | pm | stored | :cite:`kyleandlaby` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``miedema_electron_density`` | Electron density parameter from a model by Miedema | | stored | :cite:`deboer1988cohesion,ZHANG201658` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``miedema_molar_volume`` | Molar volume parameter from a model by Miedema | cm^3 | stored | :cite:`deboer1988cohesion,ZHANG201658` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``molar_heat_capacity`` | Molar heat capacity @ 25 C, 1 bar | J/mol/K | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``molcas_gv_color`` | Element color in MOCAS GV convention as HEX codes. | | stored | :cite:`molcas-colors` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``name_origin`` | Origin of the name | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``name`` | Name in English | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``neutrons`` | Number of neutrons | | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``nist_webbook_url`` | URL for the NIST Chemistry WebBook | | computed | :cite:`NIST-CH-WB` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``nvalence`` | Number of valence electrons | | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``oxides`` | Possible oxides based on oxidation numbers | | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``oxistates`` | See OxidationState class documentation | | stored | :cite:`enwiki:1102394064` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``period`` | Period in periodic table | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``pettifor_number`` | Pettifor scale | | stored | :cite:`Pettifor1984` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``proton_affinity`` | Proton affinity | kJ/mol | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``protons`` | Number of protons | | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``sconst`` | See ScreeningConstant class documentation ([#f_sconst]_) | | stored | :cite:`Clementi1963,Clementi1967` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``series`` | Series in the periodic table | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``softness`` | Absolute softness. Can also be calculated for ions. | 1/eV | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``sources`` | Sources of the element | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``specific_heat_capacity`` | Specific heat capacity @ 25 C, 1 bar | J/g/K | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``symbol`` | Chemical symbol | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``thermal_conductivity`` | Thermal conductivity @25 C | W/m/K | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``triple_point_pressure`` | Presseure of the triple point | kPa | stored | :cite:`haynes2016crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``triple_point_temperature`` | Temperature of the triple point | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``uses`` | Main applications of the element | | stored | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_alvarez`` | Van der Waals radius according to Alvarez ([#f_vdw_radius_alvarez]_) | pm | stored | :cite:`Alvarez2013,Vogt2014` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_batsanov`` | Van der Waals radius according to Batsanov | pm | stored | :cite:`Batsanov2001` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_bondi`` | Van der Waals radius according to Bondi | pm | stored | :cite:`Bondi1964` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_dreiding`` | Van der Waals radius from the DREIDING FF | pm | stored | :cite:`Mayo1990` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_mm3`` | Van der Waals radius from the MM3 FF | pm | stored | :cite:`Allinger1994` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_rt`` | Van der Waals radius according to Rowland and Taylor | pm | stored | :cite:`Rowland1996` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_truhlar`` | Van der Waals radius according to Truhlar | pm | stored | :cite:`Mantina2009` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_uff`` | Van der Waals radius from the UFF | pm | stored | :cite:`Rappe1992` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius`` | Van der Waals radius | pm | stored | :cite:`haynes2014crc` | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``zeff`` | Effective nuclear charge | | computed | | ++-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ Isotopes ======== diff --git a/docs/source/electronegativity.rst b/docs/source/electronegativity.rst index 68c9e01f..f0af037a 100644 --- a/docs/source/electronegativity.rst +++ b/docs/source/electronegativity.rst @@ -16,10 +16,12 @@ appropriate formulas. The following scales are stored: - :ref:`Allen ` - :ref:`Ghosh ` +- :ref:`Gunnarsson-Lundqvist ` - :ref:`Miedema ` - :ref:`Pauling ` +- :ref:`Robles-Bartolotti ` -Moreover there are electronegativity scales that can be computed from their +Moreover, there are electronegativity scales that can be computed from their respective definition and the atomic properties available in :ref:`mendeleev `: - :ref:`Allred-Rochow ` @@ -181,6 +183,23 @@ Graph :alt: Gordy's electronegativity scale :align: center +.. _gunnarsson_lundqvist_en: + +Gunnarsson-Lundqvist +==================== + +The electronegativities calculated by Robles and Bartolotti :cite:`RoblesBartolotti1984` used a spin polarized +density functional theory. Here the values using the Gunnarsson-Lundqvist :cite:`GunnarssonLundqvist1979` +approximation to the exchange-correlation functional are tabulated. + +Graph +----- + +.. image:: _static/img/en_gunnarsson_lundqvist.png + :width: 100% + :alt: Gunnarsson-Lundqvist's electronegativity scale + :align: center + .. _li_xue_en: Li and Xue @@ -349,6 +368,23 @@ Graph :alt: Pauling's electronegativity scale :align: center +.. _robles_bartolotti_en: + +Robles-Bartolotti +================= + +The electronegativities calculated by Robles and Bartolotti :cite:`RoblesBartolotti1984` used a spin polarized +density functional theory. Here the values using the :math:`X_{\alpha}` approximation to the exchange-correlation +functional are tabulated. + +Graph +----- + +.. image:: _static/img/en_robles_bartolotti.png + :width: 100% + :alt: Robles-Bartolotti's electronegativity scale + :align: center + .. _sanderson_en: Sanderson diff --git a/docs/source/references.bib b/docs/source/references.bib index 1a034ec7..4af2aa5f 100644 --- a/docs/source/references.bib +++ b/docs/source/references.bib @@ -898,4 +898,30 @@ @book{deboer1988cohesion place = {Netherlands}, publisher = {North-Holland}, year = {1988} +} +@article{GunnarssonLundqvist1979, + title = {Descriptions of exchange and correlation effects in inhomogeneous electron systems}, + author = {Gunnarsson, O. and Jonson, M. and Lundqvist, B. I.}, + journal = {Phys. Rev. B}, + volume = {20}, + issue = {8}, + pages = {3136--3164}, + numpages = {0}, + year = {1979}, + month = {Oct}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.20.3136}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.20.3136} +} +@article{RoblesBartolotti1984, + author = {Robles, Juvencio and Bartolotti, Libero J.}, + title = {Electronegativities, electron affinities, ionization potentials, and hardnesses of the elements within spin polarized density functional theory}, + journal = {Journal of the American Chemical Society}, + volume = {106}, + number = {13}, + pages = {3723-3727}, + year = {1984}, + doi = {10.1021/ja00325a003}, + url = {https://doi.org/10.1021/ja00325a003}, + eprint = {https://doi.org/10.1021/ja00325a003} } \ No newline at end of file diff --git a/mendeleev/elements.db b/mendeleev/elements.db index 95121503..a8d67663 100644 Binary files a/mendeleev/elements.db and b/mendeleev/elements.db differ diff --git a/mendeleev/fetch.py b/mendeleev/fetch.py index 57a8a628..f3335211 100644 --- a/mendeleev/fetch.py +++ b/mendeleev/fetch.py @@ -104,10 +104,12 @@ def fetch_electronegativities(scales: List[str] = None) -> pd.DataFrame: Element.atomic_number, Element.symbol, Element.covalent_radius_pyykko.label("radius"), - Element.en_pauling.label("Pauling"), Element.en_allen.label("Allen"), Element.en_ghosh.label("Ghosh"), + Element.en_gunnarsson_lundqvist.label("Gunnarsson-Lundqvist"), Element.en_miedema.label("Miedema"), + Element.en_pauling.label("Pauling"), + Element.en_robles_bartolotti.label("Robles-Bartolotti"), ).order_by("atomic_number") df = pd.read_sql_query(query.statement.compile(dialect=sqlite.dialect()), engine) diff --git a/mendeleev/models.py b/mendeleev/models.py index fec214c7..15aae0bc 100644 --- a/mendeleev/models.py +++ b/mendeleev/models.py @@ -184,6 +184,8 @@ class Element(Base): en_ghosh = Column(Float) en_miedema = Column(Float) en_pauling = Column(Float) + en_gunnarsson_lundqvist = Column(Float) + en_robles_bartolotti = Column(Float) econf = Column("electronic_configuration", String) evaporation_heat = Column(Float) fusion_heat = Column(Float) @@ -522,12 +524,14 @@ def electronegativity_scales(self, name: str = None) -> Union[Callable, List[str "cottrell-sutton": self.electronegativity_cottrell_sutton, "ghosh": self.electronegativity_ghosh, "gordy": self.electronegativity_gordy, + "gunnarsson-lundqvist": self.en_gunnarsson_lundqvist, "li-xue": self.electronegativity_li_xue, "martynov-batsanov": self.electronegativity_martynov_batsanov, "miedema": self.en_miedema, "mulliken": self.electronegativity_mulliken, "nagle": self.electronegativity_nagle, "pauling": self.electronegativity_pauling, + "robles-bartolotti": self.en_robles_bartolotti, "sanderson": self.electronegativity_sanderson, } diff --git a/mendeleev/vis/plotly.py b/mendeleev/vis/plotly.py index f1c6846c..51a0479b 100644 --- a/mendeleev/vis/plotly.py +++ b/mendeleev/vis/plotly.py @@ -172,6 +172,7 @@ def plot_scale(data: pd.DataFrame, scale: str): data: DataFrame with the electronegativity data, obtained from :func:`fetch.fetch_electronegativities` scale: Electronegativity scale to plot """ + scale_name = "-".join(map(str.capitalize, scale.strip("en_").split("_"))) fig = px.scatter( data, y=scale, @@ -179,7 +180,7 @@ def plot_scale(data: pd.DataFrame, scale: str): height=600, width=1400, text="symbol", - title=f"{scale}'s Electronegativity", + title=f"{scale_name}'s Electronegativity", ) fig.update_traces( textposition="top center", @@ -188,4 +189,5 @@ def plot_scale(data: pd.DataFrame, scale: str): ) fig.update_layout(font={"size": 12}) fig.update_xaxes(title_text="Atomic Number", zeroline=False, range=[0, 119]) + fig.update_yaxes(title_text=f"{scale_name}") return fig