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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 | -94.2684324 | -94.6272187 | 0.3587863 | 0.0000000 | 94.6272187 | ||||||
cm-1 | 7657.6 | 8422.6 | -765.0 | ||||||||
eV | -2565.175 | 0.949 | -2564.225 | -2574.938 | 1.044 | -2573.893 | 9.763 | -0.095 | 9.668 | 0.000 | 2574.938 |