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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 | -75.3129824 | -75.7311124 | 0.4181300 | 0.0000000 | 75.7311124 | ||||||
cm-1 | 645.3 | 881.6 | -236.3 | ||||||||
eV | -2049.370 | 0.080 | -2049.290 | -2060.748 | 0.109 | -2060.639 | 11.378 | -0.029 | 11.349 | 0.000 | 2060.748 |