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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 | -957.4843650 | -957.7723670 | 0.2880020 | 0.0000000 | 957.7723670 | ||||||
cm-1 | 3771.8 | 3407.3 | 364.5 | ||||||||
eV | -26054.475 | 0.468 | -26054.007 | -26062.312 | 0.422 | -26061.889 | 7.837 | 0.045 | 7.882 | 0.000 | 26062.312 |