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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 | -170.4244091 | -170.8218696 | 0.3974605 | 0.0000000 | 170.8218696 | ||||||
cm-1 | 10311.4 | 10685.0 | -373.6 | ||||||||
eV | -4637.484 | 1.278 | -4636.206 | -4648.299 | 1.325 | -4646.975 | 10.815 | -0.046 | 10.769 | 0.000 | 4648.299 |