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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 KO+ (Potassium monoxide cation)

2009091E

BLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -674.7739996     -675.0206687     0.2466691     0.0000000 675.0206687
cm-1   59.8     224.5     -164.7      
eV -18361.534 0.007 -18361.527 -18368.247 0.028 -18368.219 6.712 -0.020 6.692 0.000 18368.247
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).