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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 | -95.4274536 | -95.7460510 | 0.3185974 | 0.0000000 | 95.7460510 | ||||||
| cm-1 | 12968.6 | 13545.7 | -577.2 | ||||||||
| eV | -2596.713 | 1.608 | -2595.105 | -2605.383 | 1.679 | -2603.703 | 8.669 | -0.072 | 8.598 | 0.000 | 2605.383 |