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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 | -15.4013370 | -15.8232109 | 0.4218739 | 0.0000000 | 15.8232109 | ||||||
cm-1 | 1874.0 | 2788.1 | -914.1 | ||||||||
eV | -419.092 | 0.232 | -418.859 | -430.571 | 0.346 | -430.226 | 11.480 | -0.113 | 11.366 | 0.000 | 430.571 |