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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 | -123.8021742 | -124.1624419 | 0.3602677 | 0.0000000 | 124.1624419 | ||||||
| cm-1 | 814.7 | 677.7 | 137.0 | ||||||||
| eV | -3368.828 | 0.101 | -3368.727 | -3378.632 | 0.084 | -3378.548 | 9.803 | 0.017 | 9.820 | 0.000 | 3378.632 |