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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 | -405.3955524 | -405.6792500 | 0.2836977 | 0.0000000 | 405.6792500 | ||||||
cm-1 | 160.0 | 276.1 | -116.1 | ||||||||
eV | -11031.374 | 0.020 | -11031.354 | -11039.094 | 0.034 | -11039.060 | 7.720 | -0.014 | 7.705 | 0.000 | 11039.094 |