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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 | -129.9580412 | -130.3250921 | 0.3670509 | 0.0000000 | 130.3250921 | ||||||
cm-1 | 2889.2 | 2918.8 | -29.6 | ||||||||
eV | -3536.338 | 0.358 | -3535.980 | -3546.326 | 0.362 | -3545.964 | 9.988 | -0.004 | 9.984 | 0.000 | 3546.326 |