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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 | -94.0843701 | -94.4397369 | 0.3553668 | 0.0000000 | 94.4397369 | ||||||
cm-1 | 7682.2 | 8431.1 | -748.9 | ||||||||
eV | -2560.166 | 0.952 | -2559.213 | -2569.836 | 1.045 | -2568.791 | 9.670 | -0.093 | 9.577 | 0.000 | 2569.836 |