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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 | 1Σg+ |
| 2 | 1 | yes | D*H | 3Πu |
| Neutral | Anion | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
| Hartrees | -75.8716266 | -76.0161192 | 0.1444926 | ||||||
| cm-1 | 908.6 | 898.7 | 9.9 | ||||||
| eV | -2064.572 | 0.113 | -2064.459 | -2068.504 | 0.111 | -2068.392 | 3.932 | 0.001 | 3.933 |
| Neutral | Anion | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
| Hartrees | -75.8716266 | -76.0161192 | 0.1444926 | ||||||
| cm-1 | 908.6 | 898.7 | 9.9 | ||||||
| eV | -2064.572 | 0.113 | -2064.459 | -2068.504 | 0.111 | -2068.392 | 3.932 | 0.001 | 3.933 |