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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 | -15.4776275 | -15.8970144 | 0.4193869 | 0.0000000 | 15.8970144 | ||||||
cm-1 | 1872.1 | 2734.1 | -862.0 | ||||||||
eV | -421.168 | 0.232 | -420.936 | -432.580 | 0.339 | -432.241 | 11.412 | -0.107 | 11.305 | 0.000 | 432.580 |