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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 | -5147.8942019 | -5148.2840203 | 0.3898184 | 0.0000000 | 5148.2840203 | ||||||
cm-1 | 170.8 | 149.9 | 20.9 | ||||||||
eV | -140081.325 | 0.021 | -140081.304 | -140091.933 | 0.019 | -140091.914 | 10.607 | 0.003 | 10.610 | 0.000 | 140091.933 |