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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 | -38.7145416 | -39.0997733 | 0.3852318 | 0.0000000 | 39.0997733 | ||||||
cm-1 | 3447.6 | 3660.1 | -212.5 | ||||||||
eV | -1053.476 | 0.427 | -1053.049 | -1063.959 | 0.454 | -1063.505 | 10.483 | -0.026 | 10.456 | 0.000 | 1063.959 |