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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 | -169.4163480 | -169.8106824 | 0.3943344 | 0.0000000 | 169.8106824 | ||||||
cm-1 | 10372.5 | 10770.0 | -397.4 | ||||||||
eV | -4610.053 | 1.286 | -4608.767 | -4620.784 | 1.335 | -4619.448 | 10.730 | -0.049 | 10.681 | 0.000 | 4620.784 |