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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 | -243.6578290 | -244.0453660 | 0.3875370 | 0.0000000 | 244.0453660 | ||||||
cm-1 | 2754.3 | 4064.1 | -1309.8 | ||||||||
eV | -6630.267 | 0.341 | -6629.925 | -6640.812 | 0.504 | -6640.308 | 10.545 | -0.162 | 10.383 | 0.000 | 6640.812 |