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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 | -68.6756144 | -68.9953977 | 0.3197833 | -68.6755388 | 0.3198588 | ||||||
cm-1 | 388.3 | 436.8 | -48.5 | ||||||||
eV | -1868.759 | 0.048 | -1868.710 | -1877.460 | 0.054 | -1877.406 | 8.702 | -0.006 | 8.696 | -1868.756 | 8.704 |