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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 | -0.5840809 | -1.1509516 | 0.5668708 | 0.0000000 | 1.1509516 | ||||||
cm-1 | 1034.9 | 2121.5 | -1086.7 | ||||||||
eV | -15.894 | 0.128 | -15.765 | -31.319 | 0.263 | -31.056 | 15.425 | -0.135 | 15.291 | 0.000 | 31.319 |