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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 CH3CHOH (1-hydroxy-ethyl radical)

2009091E

mPW1PW91/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -154.1599273     -154.4073268     0.2473995     0.0000000 154.4073268
cm-1   14440.0     13917.5     522.5      
eV -4194.905 1.790 -4193.115 -4201.637 1.726 -4199.911 6.732 0.065 6.797 0.000 4201.637
A scaling factor of 0.9581 was used for the vibrational zero-point energy (VZPE).