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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 | -954.2527966 | -954.5631664 | 0.3103698 | 0.0000000 | 954.5631664 | ||||||
cm-1 | 3709.3 | 3222.0 | 487.3 | ||||||||
eV | -25966.539 | 0.460 | -25966.079 | -25974.985 | 0.399 | -25974.585 | 8.446 | 0.060 | 8.506 | 0.000 | 25974.985 |