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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 | -124.3112894 | -124.7163825 | 0.4050931 | 0.0000000 | 124.7163825 | ||||||
cm-1 | 816.9 | 677.2 | 139.8 | ||||||||
eV | -3382.682 | 0.101 | -3382.581 | -3393.705 | 0.084 | -3393.621 | 11.023 | 0.017 | 11.040 | 0.000 | 3393.705 |