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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 | -2534.8160422 | -2535.0761353 | 0.2600931 | 0.0000000 | 2535.0761353 | ||||||
cm-1 | 245.9 | 196.0 | 49.9 | ||||||||
eV | -68975.852 | 0.030 | -68975.822 | -68982.930 | 0.024 | -68982.906 | 7.077 | 0.006 | 7.084 | 0.000 | 68982.930 |