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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 | -25.9377359 | -26.3235148 | 0.3857789 | 0.0000000 | 26.3235148 | ||||||
cm-1 | 3046.5 | 3090.1 | -43.6 | ||||||||
eV | -705.802 | 0.378 | -705.424 | -716.299 | 0.383 | -715.916 | 10.498 | -0.005 | 10.492 | 0.000 | 716.299 |