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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 CO (Carbon monoxide)

2009091E

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.7903310     -113.2939795     0.5036484     0.0000000 113.2939795
cm-1   1072.4     1044.7     27.7      
eV -3069.181 0.133 -3069.048 -3082.886 0.130 -3082.756 13.705 0.003 13.708 0.000 3082.886
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).