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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 | -588.3608731 | -588.6888273 | 0.3279542 | 0.0000000 | 588.6888273 | ||||||
cm-1 | 1989.6 | 1764.7 | 224.9 | ||||||||
eV | -16010.114 | 0.247 | -16009.867 | -16019.038 | 0.219 | -16018.819 | 8.924 | 0.028 | 8.952 | 0.000 | 16019.038 |