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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 | -796.1232725 | -796.4411391 | 0.3178666 | 0.0000000 | 796.4411391 | ||||||
cm-1 | 4000.3 | 3902.5 | 97.8 | ||||||||
eV | -21663.616 | 0.496 | -21663.120 | -21672.266 | 0.484 | -21671.782 | 8.650 | 0.012 | 8.662 | 0.000 | 21672.266 |