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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 | -74.3006330 | -74.6667966 | 0.3661636 | 0.0000000 | 74.6667966 | ||||||
cm-1 | 576.1 | 866.1 | -290.0 | ||||||||
eV | -2021.823 | 0.071 | -2021.752 | -2031.787 | 0.107 | -2031.679 | 9.964 | -0.036 | 9.928 | 0.000 | 2031.787 |