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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 | -2151.3248220 | -2151.7350770 | 0.4102550 | 0.0000000 | 2151.7350770 | ||||||
| cm-1 | 431.7 | 506.3 | -74.7 | ||||||||
| eV | -58540.526 | 0.054 | -58540.472 | -58551.689 | 0.063 | -58551.626 | 11.164 | -0.009 | 11.154 | 0.000 | 58551.689 |