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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 | -738.9519080 | -739.2436730 | 0.2917650 | 0.0000000 | 739.2436730 | ||||||
| cm-1 | 427.2 | 366.3 | 60.9 | ||||||||
| eV | -20107.904 | 0.053 | -20107.851 | -20115.843 | 0.045 | -20115.798 | 7.939 | 0.008 | 7.947 | 0.000 | 20115.843 |