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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 | -5148.1281891 | -5148.5144614 | 0.3862723 | 0.0000000 | 5148.5144614 | ||||||
cm-1 | 196.7 | 170.7 | 26.0 | ||||||||
eV | -140087.692 | 0.024 | -140087.668 | -140098.203 | 0.021 | -140098.182 | 10.511 | 0.003 | 10.514 | 0.000 | 140098.203 |