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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 | -958.3787730 | -958.6763128 | 0.2975397 | 0.0000000 | 958.6763128 | ||||||
cm-1 | 3670.0 | 3295.8 | 374.2 | ||||||||
eV | -26078.813 | 0.455 | -26078.358 | -26086.909 | 0.409 | -26086.501 | 8.096 | 0.046 | 8.143 | 0.000 | 26086.909 |