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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 | -138.4002462 | -138.7091329 | 0.3088866 | 0.0000000 | 138.7091329 | ||||||
cm-1 | 5784.3 | 5349.3 | 435.0 | ||||||||
eV | -3766.062 | 0.717 | -3765.345 | -3774.467 | 0.663 | -3773.804 | 8.405 | 0.054 | 8.459 | 0.000 | 3774.467 |