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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 | -585.6263607 | -585.9553483 | 0.3289876 | 0.0000000 | 585.9553483 | ||||||
cm-1 | 2060.0 | 1899.4 | 160.7 | ||||||||
eV | -15935.704 | 0.255 | -15935.448 | -15944.656 | 0.235 | -15944.420 | 8.952 | 0.020 | 8.972 | 0.000 | 15944.656 |