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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 | -138.6447559 | -138.9771044 | 0.3323485 | 0.0000000 | 138.9771044 | ||||||
cm-1 | 5678.2 | 5157.1 | 521.1 | ||||||||
eV | -3772.716 | 0.704 | -3772.012 | -3781.759 | 0.639 | -3781.120 | 9.044 | 0.065 | 9.108 | 0.000 | 3781.759 |