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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 | -5144.6501161 | -5145.0374065 | 0.3872904 | 0.0000000 | 5145.0374065 | ||||||
cm-1 | 165.3 | 151.8 | 13.6 | ||||||||
eV | -139993.049 | 0.020 | -139993.029 | -140003.588 | 0.019 | -140003.569 | 10.539 | 0.002 | 10.540 | 0.000 | 140003.588 |