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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 | -5123.6634776 | -5124.0426555 | 0.3791780 | 0.0000000 | 5124.0426555 | ||||||
cm-1 | 190.0 | 168.5 | 21.5 | ||||||||
eV | -139421.974 | 0.024 | -139421.950 | -139432.292 | 0.021 | -139432.271 | 10.318 | 0.003 | 10.321 | 0.000 | 139432.292 |