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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 | -75.9482115 | -76.3988176 | 0.4506061 | 0.0000000 | 76.3988176 | ||||||
cm-1 | 3959.4 | 4549.6 | -590.3 | ||||||||
eV | -2066.656 | 0.491 | -2066.165 | -2078.918 | 0.564 | -2078.353 | 12.262 | -0.073 | 12.188 | 0.000 | 2078.918 |