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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 | -169.4850526 | -169.8301904 | 0.3451378 | -169.4744664 | 0.3557240 | ||||||
cm-1 | 10304.7 | 10850.2 | -545.5 | ||||||||
eV | -4611.923 | 1.278 | -4610.645 | -4621.315 | 1.345 | -4619.969 | 9.392 | -0.068 | 9.324 | -4611.635 | 9.680 |