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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 | -2648.0786875 | -2648.4668356 | 0.3881481 | 0.0000000 | 2648.4668356 | ||||||
cm-1 | 2725.2 | 2712.2 | 13.0 | ||||||||
eV | -72057.886 | 0.338 | -72057.548 | -72068.448 | 0.336 | -72068.111 | 10.562 | 0.002 | 10.564 | 0.000 | 72068.448 |