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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

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.8625477     -75.3708862     0.5083385     0.0000000 75.3708862
cm-1   1442.8     1789.1     -346.3      
eV -2037.114 0.179 -2036.935 -2050.946 0.222 -2050.724 13.833 -0.043 13.790 0.000 2050.946
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).