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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 | -5144.6464866 | -5145.0304221 | 0.3839355 | 0.0000000 | 5145.0304221 | ||||||
cm-1 | 169.4 | 146.7 | 22.7 | ||||||||
eV | -139992.950 | 0.021 | -139992.929 | -140003.398 | 0.018 | -140003.380 | 10.447 | 0.003 | 10.450 | 0.000 | 140003.398 |