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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 | -15.4006063 | -15.8162990 | 0.4156927 | 0.0000000 | 15.8162990 | ||||||
cm-1 | 1667.4 | 2751.0 | -1083.6 | ||||||||
eV | -419.072 | 0.207 | -418.865 | -430.383 | 0.341 | -430.042 | 11.312 | -0.134 | 11.177 | 0.000 | 430.383 |