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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 | -94.2750697 | -94.6331767 | 0.3581070 | 0.0000000 | 94.6331767 | ||||||
cm-1 | 7624.2 | 8422.8 | -798.6 | ||||||||
eV | -2565.355 | 0.945 | -2564.410 | -2575.100 | 1.044 | -2574.055 | 9.745 | -0.099 | 9.646 | 0.000 | 2575.100 |