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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 | -75.4812756 | -75.8865395 | 0.4052640 | 0.0000000 | 75.8865395 | ||||||
cm-1 | 627.6 | 908.8 | -281.2 | ||||||||
eV | -2053.950 | 0.078 | -2053.872 | -2064.978 | 0.113 | -2064.865 | 11.028 | -0.035 | 10.993 | 0.000 | 2064.978 |