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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 | -243.2673758 | -243.6201442 | 0.3527684 | -243.2258380 | 0.3943062 | ||||||
cm-1 | 2797.1 | 3858.1 | -1061.0 | ||||||||
eV | -6619.642 | 0.347 | -6619.295 | -6629.241 | 0.478 | -6628.763 | 9.599 | -0.132 | 9.468 | -6618.512 | 10.730 |