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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 | -93.3867107 | -93.7202952 | 0.3335844 | 0.0000000 | 93.7202952 | ||||||
cm-1 | 7947.7 | 8353.0 | -405.3 | ||||||||
eV | -2541.182 | 0.985 | -2540.196 | -2550.259 | 1.036 | -2549.223 | 9.077 | -0.050 | 9.027 | 0.000 | 2550.259 |