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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 | -5124.0154682 | -5124.3951492 | 0.3796810 | 0.0000000 | 5124.3951492 | ||||||
cm-1 | 191.4 | 169.2 | 22.1 | ||||||||
eV | -139431.552 | 0.024 | -139431.528 | -139441.883 | 0.021 | -139441.862 | 10.332 | 0.003 | 10.334 | 0.000 | 139441.883 |