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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 | -94.2324970 | -94.5967563 | 0.3642593 | 0.0000000 | 94.5967563 | ||||||
cm-1 | 7981.3 | 8801.4 | -820.2 | ||||||||
eV | -2564.197 | 0.990 | -2563.207 | -2574.109 | 1.091 | -2573.017 | 9.912 | -0.102 | 9.810 | 0.000 | 2574.109 |