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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 | -113.4737021 | -113.7738757 | 0.3001735 | 0.0000000 | 113.7738757 | ||||||
| cm-1 | 3532.9 | 2833.0 | 700.0 | ||||||||
| eV | -3087.776 | 0.438 | -3087.338 | -3095.945 | 0.351 | -3095.593 | 8.168 | 0.087 | 8.255 | 0.000 | 3095.945 |