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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 | -129.8342726 | -130.2039054 | 0.3696328 | 0.0000000 | 130.2039054 | ||||||
cm-1 | 2866.5 | 2888.5 | -22.0 | ||||||||
eV | -3532.970 | 0.355 | -3532.615 | -3543.028 | 0.358 | -3542.670 | 10.058 | -0.003 | 10.055 | 0.000 | 3543.028 |