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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -958.7816718 | -959.0889344 | 0.3072626 | 0.0000000 | 959.0889344 | ||||||
cm-1 | 3691.8 | 3310.8 | 381.0 | ||||||||
eV | -26089.776 | 0.458 | -26089.318 | -26098.137 | 0.410 | -26097.727 | 8.361 | 0.047 | 8.408 | 0.000 | 26098.137 |