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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 | -896.9748632 | -897.3377988 | 0.3629355 | 0.0000000 | 897.3377988 | ||||||
cm-1 | 3877.1 | 3290.2 | 586.9 | ||||||||
eV | -24407.927 | 0.481 | -24407.447 | -24417.803 | 0.408 | -24417.395 | 9.876 | 0.073 | 9.949 | 0.000 | 24417.803 |