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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 | -885.1848358 | -885.4122086 | 0.2273728 | 0.0000000 | 885.4122086 | ||||||
cm-1 | 3140.5 | 2929.2 | 211.3 | ||||||||
eV | -24087.104 | 0.389 | -24086.715 | -24093.291 | 0.363 | -24092.928 | 6.187 | 0.026 | 6.213 | 0.000 | 24093.291 |