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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 | -75.7569544 | -76.1992440 | 0.4422896 | 0.0000000 | 76.1992440 | ||||||
cm-1 | 3907.2 | 4443.8 | -536.6 | ||||||||
eV | -2061.452 | 0.484 | -2060.967 | -2073.487 | 0.551 | -2072.936 | 12.035 | -0.067 | 11.969 | 0.000 | 2073.487 |