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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 | -75.3156741 | -75.7347511 | 0.4190770 | 0.0000000 | 75.7347511 | ||||||
cm-1 | 638.7 | 873.0 | -234.3 | ||||||||
eV | -2049.444 | 0.079 | -2049.365 | -2060.847 | 0.108 | -2060.739 | 11.404 | -0.029 | 11.375 | 0.000 | 2060.847 |