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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 | -5147.2474022 | -5147.6249893 | 0.3775870 | 0.0000000 | 5147.6249893 | ||||||
cm-1 | 176.7 | 156.5 | 20.2 | ||||||||
eV | -140063.725 | 0.022 | -140063.703 | -140074.000 | 0.019 | -140073.980 | 10.275 | 0.003 | 10.277 | 0.000 | 140074.000 |