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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 | -75.2981505 | -75.7011959 | 0.4030454 | 0.0000000 | 75.7011959 | ||||||
cm-1 | 657.5 | 893.5 | -236.0 | ||||||||
eV | -2048.967 | 0.082 | -2048.885 | -2059.934 | 0.111 | -2059.824 | 10.967 | -0.029 | 10.938 | 0.000 | 2059.934 |