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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 3Σg |
2 | 1 | yes | D*H | 1Σg |
Neutral | Anion | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -577.8669878 | -577.9383736 | 0.0713858 | ||||||
cm-1 | 260.7 | 269.0 | -8.2 | ||||||
eV | -15724.560 | 0.032 | -15724.528 | -15726.503 | 0.033 | -15726.470 | 1.943 | -0.001 | 1.941 |
Neutral | Anion | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -577.8669878 | -577.9383736 | 0.0713858 | ||||||
cm-1 | 260.7 | 269.0 | -8.2 | ||||||
eV | -15724.560 | 0.032 | -15724.528 | -15726.503 | 0.033 | -15726.470 | 1.943 | -0.001 | 1.941 |