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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 | -139.1938781 | -139.6392662 | 0.4453881 | 0.0000000 | 139.6392662 | ||||||
| cm-1 | 6998.3 | 8271.4 | -1273.2 | ||||||||
| eV | -3787.658 | 0.868 | -3786.790 | -3799.778 | 1.026 | -3798.752 | 12.120 | -0.158 | 11.962 | 0.000 | 3799.778 |