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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 | -131.9645009 | -132.3254484 | 0.3609475 | 0.0000000 | 132.3254484 | ||||||
cm-1 | 9004.8 | 9532.4 | -527.5 | ||||||||
eV | -3590.937 | 1.116 | -3589.820 | -3600.759 | 1.182 | -3599.577 | 9.822 | -0.065 | 9.756 | 0.000 | 3600.759 |