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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 | -5123.5165179 | -5123.9099063 | 0.3933884 | 0.0000000 | 5123.9099063 | ||||||
cm-1 | 152.1 | 144.3 | 7.8 | ||||||||
eV | -139417.975 | 0.019 | -139417.956 | -139428.679 | 0.018 | -139428.661 | 10.705 | 0.001 | 10.706 | 0.000 | 139428.679 |