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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 | -93.7620628 | -94.0764474 | 0.3143846 | 0.0000000 | 94.0764474 | ||||||
cm-1 | 7790.8 | 8521.5 | -730.7 | ||||||||
eV | -2551.395 | 0.966 | -2550.430 | -2559.950 | 1.057 | -2558.894 | 8.555 | -0.091 | 8.464 | 0.000 | 2559.950 |