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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 | -75.4524340 | -75.8911440 | 0.4387100 | 0.0000000 | 75.8911440 | ||||||
cm-1 | 669.2 | 945.2 | -276.0 | ||||||||
eV | -2053.165 | 0.083 | -2053.082 | -2065.103 | 0.117 | -2064.986 | 11.938 | -0.034 | 11.904 | 0.000 | 2065.103 |