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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 | -204.6187737 | -204.9690448 | 0.3502711 | 0.0000000 | 204.9690448 | ||||||
| cm-1 | 2473.3 | 1834.5 | 638.8 | ||||||||
| eV | -5567.960 | 0.307 | -5567.653 | -5577.491 | 0.227 | -5577.264 | 9.531 | 0.079 | 9.611 | 0.000 | 5577.491 |