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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 | -75.9797824 | -76.4339334 | 0.4541510 | 0.0000000 | 76.4339334 | ||||||
cm-1 | 3978.8 | 4518.1 | -539.2 | ||||||||
eV | -2067.515 | 0.493 | -2067.022 | -2079.873 | 0.560 | -2079.313 | 12.358 | -0.067 | 12.291 | 0.000 | 2079.873 |