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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 | -15.3978329 | -15.8150083 | 0.4171754 | 0.0000000 | 15.8150083 | ||||||
cm-1 | 1790.1 | 2759.5 | -969.5 | ||||||||
eV | -418.996 | 0.222 | -418.774 | -430.348 | 0.342 | -430.006 | 11.352 | -0.120 | 11.232 | 0.000 | 430.348 |