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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 | -5144.6831821 | -5145.0697969 | 0.3866148 | 0.0000000 | 5145.0697969 | ||||||
cm-1 | 167.9 | 147.5 | 20.5 | ||||||||
eV | -139993.949 | 0.021 | -139993.928 | -140004.469 | 0.018 | -140004.451 | 10.520 | 0.003 | 10.523 | 0.000 | 140004.469 |