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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 | -138.6417305 | -138.9691394 | 0.3274088 | 0.0000000 | 138.9691394 | ||||||
cm-1 | 5799.7 | 5314.1 | 485.6 | ||||||||
eV | -3772.633 | 0.719 | -3771.914 | -3781.543 | 0.659 | -3780.884 | 8.909 | 0.060 | 8.969 | 0.000 | 3781.543 |