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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 | -75.3183285 | -75.7387309 | 0.4204024 | 0.0000000 | 75.7387309 | ||||||
cm-1 | 679.0 | 924.3 | -245.3 | ||||||||
eV | -2049.516 | 0.084 | -2049.432 | -2060.956 | 0.115 | -2060.841 | 11.440 | -0.030 | 11.409 | 0.000 | 2060.956 |