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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 | -130.1073672 | -130.4647459 | 0.3573787 | 0.0000000 | 130.4647459 | ||||||
cm-1 | 2796.5 | 2771.1 | 25.4 | ||||||||
eV | -3540.402 | 0.347 | -3540.055 | -3550.126 | 0.344 | -3549.783 | 9.725 | 0.003 | 9.728 | 0.000 | 3550.126 |