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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 | -5148.5636221 | -5148.9505355 | 0.3869133 | 0.0000000 | 5148.9505355 | ||||||
cm-1 | 178.7 | 155.0 | 23.7 | ||||||||
eV | -140099.541 | 0.022 | -140099.519 | -140110.069 | 0.019 | -140110.050 | 10.528 | 0.003 | 10.531 | 0.000 | 140110.069 |