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schneiderfelipe committed Feb 16, 2023
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Submodule data updated 49 files
+4 −4 acetate/Gaussian09/wB97XD/6-311++G**/model.k
+200 −0 acetate/Orca4/model.csv
+2 −2 acetate/Orca4/model.k
+10 −0 ammonia/BP86-D4-gCP/6-311G(3df,3pd)/model.k
+14 −0 ammonia/BP86-D4-gCP/def2-TZVP/model.k
+12 −0 ammonia/CCSD(T)/cc-pVTZ/model.k
+14 −0 ammonia/MP2/6-311G(3df,3pd)/model.k
+14 −0 ammonia/MP2/6-311G(d,p)/model.k
+14 −0 ammonia/MP2/def2-TZVP/model.k
+14 −0 ammonia/MP2/def2-TZVPP/model.k
+14 −0 ammonia/MP2/ma-def2-TZVP/model.k
+14 −0 ammonia/MP2/ma-def2-TZVPP/model.k
+10 −0 ammonia/revPBE-D4-gCP/6-311G(3df,3pd)/model.k
+10 −0 ammonia/revPBE-D4-gCP/def2-TZVP/model.k
+10 −0 ammonia/ωB97X-D4-gCP/def2-TZVP/model.k
+12 −0 co2-hydration/model.k
+0 −64 curtin-hammett/bromo-cyclohexane-chair/MeO-@MeOH/g98.out
+0 −712 curtin-hammett/bromo-cyclohexane-chair/R1+MeO-@MeOH/g98.out
+0 −712 curtin-hammett/bromo-cyclohexane-chair/R2+MeO-@MeOH/g98.out
+0 −712 curtin-hammett/bromo-cyclohexane-chair/TS1@MeOH/a/g98.out
+0 −712 curtin-hammett/bromo-cyclohexane-chair/TS1@MeOH/b/g98.out
+0 −712 curtin-hammett/bromo-cyclohexane-chair/TS2@MeOH/a/g98.out
+0 −712 curtin-hammett/bromo-cyclohexane-chair/TS2@MeOH/b/g98.out
+0 −467 curtin-hammett/bromo-cyclohexane-chair/conformational-analysis/g98.out
+295 −295 curtin-hammett/bromo-cyclohexane-chair/methoxylation.csv
+1 −0 curtin-hammett/bromo-cyclohexane-chair/methoxylation.k
+1 −1 curtin-hammett/reaction.mrv
+201 −0 ethane/B97-3c/model.csv
+9 −0 ethane/UMP2/6-311G(3df,3pd)/model.k
+9 −0 ethane/UMP2/6-311G(d,p)/model.k
+298 −0 gases@water/model.csv
+35 −0 gases@water/model.k
+9 −0 hickel1992/UBLYP/def2-TZVP/model.k
+298 −0 hickel1992/UM06-2X/6-311++G(d,p)/model.csv
+20 −0 hickel1992/UM06-2X/6-311++G(d,p)/model.k
+10 −0 hickel1992/UM06-2X/6-311++G(d,p)/simple-model.k
+1,460 −0 perez-soto2020/RI/B3LYP-D3BJ/cc-pVTZ/model.csv
+878 −0 perez-soto2020/RI/BLYP-D4/def2-TZVP/model.csv
+11 −0 perez-soto2020/si/exp-data.csv
+21 −0 tanaka1996/UMP2/6-311+G(d,p)/model.k
+21 −0 tanaka1996/UMP2/6-311G(2d,2p)/model.k
+21 −0 tanaka1996/UMP2/6-311G(2df,2p)/model.k
+201 −0 tanaka1996/UMP2/6-311G(2df,2pd)/model.csv
+21 −0 tanaka1996/UMP2/6-311G(2df,2pd)/model.k
+21 −0 tanaka1996/UMP2/6-311G(3df)/model.k
+21 −0 tanaka1996/UMP2/6-311G(3df,3pd)/model.k
+21 −0 tanaka1996/UMP2/6-311G(d,p)/model.k
+199 −0 tanaka1996/UMP2/cc-pVTZ/model.csv
+21 −0 tanaka1996/UMP2/cc-pVTZ/model.k

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