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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 | -342.1075219 | -342.4758774 | 0.3683555 | 0.0000000 | 342.4758774 | ||||||
cm-1 | 2863.3 | 2823.9 | 39.4 | ||||||||
eV | -9309.219 | 0.355 | -9308.864 | -9319.243 | 0.350 | -9318.892 | 10.023 | 0.005 | 10.028 | 0.000 | 9319.243 |