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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 | 1Δg |
| Neutral | Anion | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
| Hartrees | -148.1521462 | -147.8989458 | -0.2532004 | ||||||
| cm-1 | 732.6 | 632.1 | 100.6 | ||||||
| eV | -4031.425 | 0.091 | -4031.334 | -4024.535 | 0.078 | -4024.457 | -6.890 | 0.012 | -6.877 |
| Neutral | Anion | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
| Hartrees | -148.1521462 | -147.8989458 | -0.2532004 | ||||||
| cm-1 | 732.6 | 632.1 | 100.6 | ||||||
| eV | -4031.425 | 0.091 | -4031.334 | -4024.535 | 0.078 | -4024.457 | -6.890 | 0.012 | -6.877 |