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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 | -2570.1910346 | -2570.6091631 | 0.4181285 | 0.0000000 | 2570.6091631 | ||||||
| cm-1 | 1172.9 | 1280.6 | -107.7 | ||||||||
| eV | -69938.455 | 0.145 | -69938.309 | -69949.833 | 0.159 | -69949.674 | 11.378 | -0.013 | 11.365 | 0.000 | 69949.833 |