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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 | -188.8661280 | -189.2022915 | 0.3361634 | 0.0000000 | 189.2022915 | ||||||
cm-1 | 6658.0 | 6594.3 | 63.7 | ||||||||
eV | -5139.309 | 0.825 | -5138.483 | -5148.456 | 0.818 | -5147.639 | 9.147 | 0.008 | 9.155 | 0.000 | 5148.456 |