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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 | -99.8067512 | -100.3901718 | 0.5834206 | 0.0000000 | 100.3901718 | ||||||
cm-1 | 1463.8 | 1988.8 | -525.1 | ||||||||
eV | -2715.880 | 0.181 | -2715.698 | -2731.756 | 0.247 | -2731.509 | 15.876 | -0.065 | 15.811 | 0.000 | 2731.756 |