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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 | -834.1392508 | -834.5076360 | 0.3683852 | 0.0000000 | 834.5076360 | ||||||
cm-1 | 1269.9 | 1484.0 | -214.1 | ||||||||
eV | -22698.083 | 0.157 | -22697.926 | -22708.108 | 0.184 | -22707.924 | 10.024 | -0.027 | 9.998 | 0.000 | 22708.108 |