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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

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.7473494     -113.2602756     0.5129262     0.0000000 113.2602756
cm-1   1103.3     1061.3     42.0      
eV -3068.011 0.137 -3067.875 -3081.969 0.132 -3081.837 13.957 0.005 13.963 0.000 3081.969
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).