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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 | -241.9865964 | -242.3415877 | 0.3549913 | 0.0000000 | 242.3415877 | ||||||
cm-1 | 2627.3 | 3659.9 | -1032.6 | ||||||||
eV | -6584.790 | 0.326 | -6584.464 | -6594.450 | 0.454 | -6593.996 | 9.660 | -0.128 | 9.532 | 0.000 | 6594.450 |