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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 cation)

2009091E

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.7764266     -113.2869757     0.5105491     0.0000000 113.2869757
cm-1   1080.5     1048.5     31.9      
eV -3068.803 0.134 -3068.669 -3082.695 0.130 -3082.565 13.893 0.004 13.897 0.000 3082.695
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).