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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 | -138.6829224 | -139.0067197 | 0.3237974 | 0.0000000 | 139.0067197 | ||||||
cm-1 | 5978.4 | 5474.4 | 504.0 | ||||||||
eV | -3773.754 | 0.741 | -3773.013 | -3782.565 | 0.679 | -3781.886 | 8.811 | 0.062 | 8.873 | 0.000 | 3782.565 |