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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

M06-2X/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2487647     -75.7296413     0.4808766     0.0000000 75.7296413
cm-1   1590.9     1897.6     -306.7      
eV -2047.623 0.197 -2047.426 -2060.708 0.235 -2060.473 13.085 -0.038 13.047 0.000 2060.708
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).