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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 | -94.0597029 | -94.4175145 | 0.3578116 | 0.0000000 | 94.4175145 | ||||||
cm-1 | 7726.5 | 8461.7 | -735.2 | ||||||||
eV | -2559.495 | 0.958 | -2558.537 | -2569.231 | 1.049 | -2568.182 | 9.737 | -0.091 | 9.645 | 0.000 | 2569.231 |