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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 | -94.1134286 | -94.4805338 | 0.3671052 | 0.0000000 | 94.4805338 | ||||||
cm-1 | 7728.6 | 8465.5 | -736.9 | ||||||||
eV | -2560.957 | 0.958 | -2559.998 | -2570.946 | 1.050 | -2569.896 | 9.989 | -0.091 | 9.898 | 0.000 | 2570.946 |