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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for OH (Hydroxyl radical)

2009091E

B97D3/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2469201     -75.7249667     0.4780466     0.0000000 75.7249667
cm-1   1486.2     1806.8     -320.7      
eV -2047.573 0.184 -2047.389 -2060.581 0.224 -2060.357 13.008 -0.040 12.969 0.000 2060.581
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).