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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 | -86.5434563 | -86.8220365 | 0.2785802 | 0.0000000 | 86.8220365 | ||||||
cm-1 | 829.0 | 747.8 | 81.3 | ||||||||
eV | -2354.967 | 0.103 | -2354.864 | -2362.548 | 0.093 | -2362.455 | 7.581 | 0.010 | 7.591 | 0.000 | 2362.548 |