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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 | -2572.6902533 | -2573.1073096 | 0.4170563 | 0.0000000 | 2573.1073096 | ||||||
| cm-1 | 1217.6 | 1306.7 | -89.1 | ||||||||
| eV | -70006.462 | 0.151 | -70006.311 | -70017.811 | 0.162 | -70017.649 | 11.349 | -0.011 | 11.338 | 0.000 | 70017.811 |