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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 | -1923.8195246 | -1924.1179730 | 0.2984484 | 0.0000000 | 1924.1179730 | ||||||
| cm-1 | 764.7 | 807.3 | -42.6 | ||||||||
| eV | -52349.792 | 0.095 | -52349.697 | -52357.913 | 0.100 | -52357.813 | 8.121 | -0.005 | 8.116 | 0.000 | 52357.913 |