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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 | -94.2704568 | -94.6330835 | 0.3626267 | 0.0000000 | 94.6330835 | ||||||
cm-1 | 7996.7 | 8823.1 | -826.4 | ||||||||
eV | -2565.230 | 0.991 | -2564.238 | -2575.097 | 1.094 | -2574.003 | 9.868 | -0.102 | 9.765 | 0.000 | 2575.097 |