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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 | -131.9443225 | -132.3028800 | 0.3585576 | 0.0000000 | 132.3028800 | ||||||
cm-1 | 9276.2 | 9425.2 | -149.0 | ||||||||
eV | -3590.388 | 1.150 | -3589.237 | -3600.144 | 1.169 | -3598.976 | 9.757 | -0.018 | 9.738 | 0.000 | 3600.144 |