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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 | -128.9189306 | -129.2722038 | 0.3532732 | 0.0000000 | 129.2722038 | ||||||
cm-1 | 2789.6 | 2724.6 | 64.9 | ||||||||
eV | -3508.063 | 0.346 | -3507.717 | -3517.676 | 0.338 | -3517.338 | 9.613 | 0.008 | 9.621 | 0.000 | 3517.676 |