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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 | -621.3557644 | -621.6764685 | 0.3207041 | 0.0000000 | 621.6764685 | ||||||
| cm-1 | 68.3 | 167.1 | -98.8 | ||||||||
| eV | -16907.950 | 0.008 | -16907.942 | -16916.677 | 0.021 | -16916.656 | 8.727 | -0.012 | 8.715 | 0.000 | 16916.677 |