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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 | -342.1634698 | -342.5285060 | 0.3650362 | 0.0000000 | 342.5285060 | ||||||
cm-1 | 2863.8 | 2815.8 | 48.0 | ||||||||
eV | -9310.742 | 0.355 | -9310.386 | -9320.675 | 0.349 | -9320.326 | 9.933 | 0.006 | 9.939 | 0.000 | 9320.675 |