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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 | -421.8124062 | -422.2073981 | 0.3949919 | 0.0000000 | 422.2073981 | ||||||
cm-1 | 573.9 | 526.6 | 47.3 | ||||||||
eV | -11478.099 | 0.071 | -11478.028 | -11488.848 | 0.065 | -11488.782 | 10.748 | 0.006 | 10.754 | 0.000 | 11488.848 |