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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 | -2226.0925468 | -2226.4320638 | 0.3395169 | 0.0000000 | 2226.4320638 | ||||||
| cm-1 | 4440.6 | 4335.8 | 104.8 | ||||||||
| eV | -60575.059 | 0.551 | -60574.508 | -60584.298 | 0.538 | -60583.760 | 9.239 | 0.013 | 9.252 | 0.000 | 60584.298 |