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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 | -39.2466870 | -39.6049401 | 0.3582531 | 0.0000000 | 39.6049401 | ||||||
| cm-1 | 6541.0 | 6245.2 | 295.8 | ||||||||
| eV | -1067.957 | 0.811 | -1067.146 | -1077.705 | 0.774 | -1076.931 | 9.749 | 0.037 | 9.785 | 0.000 | 1077.705 |