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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 | -94.0408053 | -94.4039589 | 0.3631536 | 0.0000000 | 94.4039589 | ||||||
cm-1 | 7951.2 | 8683.5 | -732.4 | ||||||||
eV | -2558.980 | 0.986 | -2557.995 | -2568.862 | 1.077 | -2567.786 | 9.882 | -0.091 | 9.791 | 0.000 | 2568.862 |