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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 | -0.6069724 | -1.1691687 | 0.5621962 | 0.0000000 | 1.1691687 | ||||||
cm-1 | 956.4 | 2164.2 | -1207.8 | ||||||||
eV | -16.517 | 0.119 | -16.398 | -31.815 | 0.268 | -31.546 | 15.298 | -0.150 | 15.148 | 0.000 | 31.815 |