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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 | -5145.0273346 | -5145.4161250 | 0.3887904 | 0.0000000 | 5145.4161250 | ||||||
cm-1 | 175.9 | 155.8 | 20.2 | ||||||||
eV | -140003.314 | 0.022 | -140003.292 | -140013.893 | 0.019 | -140013.874 | 10.580 | 0.003 | 10.582 | 0.000 | 140013.893 |