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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 | -5143.3180611 | -5143.7020743 | 0.3840132 | 0.0000000 | 5143.7020743 | ||||||
cm-1 | 186.5 | 162.3 | 24.2 | ||||||||
eV | -139956.802 | 0.023 | -139956.779 | -139967.252 | 0.020 | -139967.231 | 10.450 | 0.003 | 10.453 | 0.000 | 139967.252 |