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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 | -149.5627108 | -149.9894109 | 0.4267001 | 0.0000000 | 149.9894109 | ||||||
cm-1 | 930.2 | 764.2 | 166.1 | ||||||||
eV | -4069.808 | 0.115 | -4069.693 | -4081.419 | 0.095 | -4081.325 | 11.611 | 0.021 | 11.632 | 0.000 | 4081.419 |