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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 | -93.1979275 | -93.4947804 | 0.2968529 | -93.1725942 | 0.3221862 | ||||||
cm-1 | 7720.2 | 8510.7 | -790.4 | ||||||||
eV | -2536.045 | 0.957 | -2535.087 | -2544.122 | 1.055 | -2543.067 | 8.078 | -0.098 | 7.980 | -2535.355 | 8.767 |