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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 | -895.9443500 | -896.2915078 | 0.3471577 | -895.8745186 | 0.4169891 | ||||||
cm-1 | 3910.7 | 3377.2 | 533.5 | ||||||||
eV | -24379.886 | 0.485 | -24379.401 | -24389.332 | 0.419 | -24388.914 | 9.447 | 0.066 | 9.513 | -24377.985 | 11.347 |