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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 | -952.6504948 | -952.9575541 | 0.3070593 | 0.0000000 | 952.9575541 | ||||||
cm-1 | 3573.0 | 3276.2 | 296.8 | ||||||||
eV | -25922.938 | 0.443 | -25922.495 | -25931.294 | 0.406 | -25930.888 | 8.356 | 0.037 | 8.392 | 0.000 | 25931.294 |