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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 | -94.0227711 | -94.3720414 | 0.3492703 | 0.0000000 | 94.3720414 | ||||||
cm-1 | 7724.9 | 8460.2 | -735.4 | ||||||||
eV | -2558.490 | 0.958 | -2557.532 | -2567.994 | 1.049 | -2566.945 | 9.504 | -0.091 | 9.413 | 0.000 | 2567.994 |