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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 anion)

2009091E

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.2726722     -112.7501506     0.4774784     -112.2719100 0.4782406
cm-1   1093.8     1103.8     -10.0      
eV -3055.095 0.136 -3054.959 -3068.088 0.137 -3067.951 12.993 -0.001 12.992 -3055.074 13.014
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).