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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 | -138.7544455 | -139.0898971 | 0.3354517 | 0.0000000 | 139.0898971 | ||||||
cm-1 | 5949.6 | 5413.7 | 535.8 | ||||||||
eV | -3775.700 | 0.738 | -3774.963 | -3784.829 | 0.671 | -3784.157 | 9.128 | 0.066 | 9.195 | 0.000 | 3784.829 |