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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 | -243.4517227 | -243.8378364 | 0.3861137 | 0.0000000 | 243.8378364 | ||||||
cm-1 | 3044.2 | 3894.3 | -850.1 | ||||||||
eV | -6624.658 | 0.377 | -6624.281 | -6635.165 | 0.483 | -6634.682 | 10.507 | -0.105 | 10.401 | 0.000 | 6635.165 |