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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 | -75.3966968 | -75.7860175 | 0.3893207 | 0.0000000 | 75.7860175 | ||||||
cm-1 | 653.8 | 916.3 | -262.6 | ||||||||
eV | -2051.648 | 0.081 | -2051.567 | -2062.242 | 0.114 | -2062.129 | 10.594 | -0.033 | 10.561 | 0.000 | 2062.242 |