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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 | -129.9507013 | -130.3211662 | 0.3704649 | 0.0000000 | 130.3211662 | ||||||
cm-1 | 3077.1 | 3150.2 | -73.1 | ||||||||
eV | -3536.138 | 0.382 | -3535.757 | -3546.219 | 0.391 | -3545.829 | 10.081 | -0.009 | 10.072 | 0.000 | 3546.219 |