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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 | -138.6698917 | -139.1066614 | 0.4367697 | 0.0000000 | 139.1066614 | ||||||
| cm-1 | 6926.4 | 8328.2 | -1401.8 | ||||||||
| eV | -3773.400 | 0.859 | -3772.541 | -3785.285 | 1.033 | -3784.252 | 11.885 | -0.174 | 11.711 | 0.000 | 3785.285 |