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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 | -15.4030417 | -15.8217338 | 0.4186921 | 0.0000000 | 15.8217338 | ||||||
cm-1 | 1577.3 | 2707.2 | -1130.0 | ||||||||
eV | -419.138 | 0.196 | -418.943 | -430.531 | 0.336 | -430.196 | 11.393 | -0.140 | 11.253 | 0.000 | 430.531 |