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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 | -5139.6864508 | -5140.0666232 | 0.3801724 | 0.0000000 | 5140.0666232 | ||||||
cm-1 | 175.9 | 157.0 | 18.9 | ||||||||
eV | -139857.981 | 0.022 | -139857.959 | -139868.326 | 0.019 | -139868.306 | 10.345 | 0.002 | 10.347 | 0.000 | 139868.326 |