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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 | -130.1223817 | -130.4840916 | 0.3617099 | 0.0000000 | 130.4840916 | ||||||
cm-1 | 2859.2 | 2877.6 | -18.4 | ||||||||
eV | -3540.810 | 0.354 | -3540.456 | -3550.653 | 0.357 | -3550.296 | 9.843 | -0.002 | 9.840 | 0.000 | 3550.653 |