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Changed SO2 to hydrazine in thermo demo
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This because the Adjlist that was given is for hydrazin, and not SO2
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kfir4444 committed Jul 7, 2022
1 parent 2661d86 commit 029a390
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions ipython/Demo/ARC thermo demo.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -69,13 +69,13 @@
"spc4 = ARCSpecies(label='propene', mol=mol4)\n",
"\n",
"# Method 5: ARCSpecies by AdjacencyList (to generate AdjLists, see https://rmg.mit.edu/molecule_search)\n",
"so2_adj = \"\"\"1 N u0 p1 c0 {2,S} {3,S} {4,S}\n",
"hydrazine_adj = \"\"\"1 N u0 p1 c0 {2,S} {3,S} {4,S}\n",
"2 N u0 p1 c0 {1,S} {5,S} {6,S}\n",
"3 H u0 p0 c0 {1,S}\n",
"4 H u0 p0 c0 {1,S}\n",
"5 H u0 p0 c0 {2,S}\n",
"6 H u0 p0 c0 {2,S}\"\"\"\n",
"spc5 = ARCSpecies(label='SO2', adjlist=so2_adj)\n",
"spc5 = ARCSpecies(label='hydrazine', adjlist=hydrazine_adj)\n",
"\n",
"# Last, collect all RMG Species objects and ARCSpecies objects in a list:\n",
"species = [spc1, spc2, spc3, spc4, spc5]"
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