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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 | -558.7761128 | -559.2320397 | 0.4559269 | 0.0000000 | 559.2320397 | ||||||
cm-1 | 470.3 | 377.0 | 93.4 | ||||||||
eV | -15205.071 | 0.058 | -15205.013 | -15217.478 | 0.047 | -15217.431 | 12.406 | 0.012 | 12.418 | 0.000 | 15217.478 |