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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 | -94.0422919 | -94.3963696 | 0.3540777 | 0.0000000 | 94.3963696 | ||||||
cm-1 | 8073.0 | 8855.8 | -782.8 | ||||||||
eV | -2559.021 | 1.001 | -2558.020 | -2568.656 | 1.098 | -2567.558 | 9.635 | -0.097 | 9.538 | 0.000 | 2568.656 |