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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 | -94.2291980 | -94.5969633 | 0.3677652 | 0.0000000 | 94.5969633 | ||||||
cm-1 | 7994.3 | 8830.3 | -836.0 | ||||||||
eV | -2564.107 | 0.991 | -2563.116 | -2574.114 | 1.095 | -2573.019 | 10.007 | -0.104 | 9.904 | 0.000 | 2574.114 |