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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 | -1044.3592517 | -1044.6406515 | 0.2813998 | 0.0000000 | 1044.6406515 | ||||||
| cm-1 | 863.2 | 853.9 | 9.3 | ||||||||
| eV | -28418.460 | 0.107 | -28418.353 | -28426.118 | 0.106 | -28426.012 | 7.657 | 0.001 | 7.658 | 0.000 | 28426.118 |