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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 | -243.3752416 | -243.7617794 | 0.3865378 | 0.0000000 | 243.7617794 | ||||||
cm-1 | 2883.5 | 3840.8 | -957.3 | ||||||||
eV | -6622.577 | 0.358 | -6622.220 | -6633.095 | 0.476 | -6632.619 | 10.518 | -0.119 | 10.400 | 0.000 | 6633.095 |