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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 | -896.8776289 | -897.2372134 | 0.3595845 | 0.0000000 | 897.2372134 | ||||||
cm-1 | 3605.9 | 3091.4 | 514.5 | ||||||||
eV | -24405.281 | 0.447 | -24404.834 | -24415.066 | 0.383 | -24414.683 | 9.785 | 0.064 | 9.849 | 0.000 | 24415.066 |