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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2860.4309117 | -2860.7017711 | 0.2708594 | 0.0000000 | 2860.7017711 | ||||||
| cm-1 | 258.3 | 207.3 | 51.0 | ||||||||
| eV | -77836.284 | 0.032 | -77836.252 | -77843.654 | 0.026 | -77843.628 | 7.370 | 0.006 | 7.377 | 0.000 | 77843.654 |