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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 | -559.0369293 | -559.5050768 | 0.4681475 | 0.0000000 | 559.5050768 | ||||||
cm-1 | 484.1 | 387.8 | 96.3 | ||||||||
eV | -15212.168 | 0.060 | -15212.108 | -15224.907 | 0.048 | -15224.859 | 12.739 | 0.012 | 12.751 | 0.000 | 15224.907 |