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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 | -129.8522524 | -130.2150042 | 0.3627518 | 0.0000000 | 130.2150042 | ||||||
cm-1 | 2906.1 | 2962.3 | -56.2 | ||||||||
eV | -3533.459 | 0.360 | -3533.099 | -3543.330 | 0.367 | -3542.963 | 9.871 | -0.007 | 9.864 | 0.000 | 3543.330 |