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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 | -137.9105758 | -138.2376528 | 0.3270771 | 0.0000000 | 138.2376528 | ||||||
cm-1 | 5668.4 | 5179.3 | 489.1 | ||||||||
eV | -3752.738 | 0.703 | -3752.035 | -3761.638 | 0.642 | -3760.996 | 8.900 | 0.061 | 8.961 | 0.000 | 3761.638 |