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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 | -499.1250477 | -499.4400102 | 0.3149625 | 0.0000000 | 499.4400102 | ||||||
cm-1 | 5359.2 | 4819.4 | 539.8 | ||||||||
eV | -13581.883 | 0.664 | -13581.219 | -13590.454 | 0.598 | -13589.856 | 8.571 | 0.067 | 8.637 | 0.000 | 13590.454 |