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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 | -833.5683911 | -833.9534648 | 0.3850737 | 0.0000000 | 833.9534648 | ||||||
cm-1 | 188.1 | 165.0 | 23.1 | ||||||||
eV | -22682.549 | 0.023 | -22682.526 | -22693.028 | 0.020 | -22693.007 | 10.478 | 0.003 | 10.481 | 0.000 | 22693.028 |