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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 | -136.7496952 | -137.0150599 | 0.2653647 | 0.0000000 | 137.0150599 | ||||||
cm-1 | 5262.1 | 5177.7 | 84.4 | ||||||||
eV | -3721.148 | 0.652 | -3720.496 | -3728.369 | 0.642 | -3727.727 | 7.221 | 0.010 | 7.231 | 0.000 | 3728.369 |