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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

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.0970271     -112.6056077     0.5085807     0.0000000 112.6056077
cm-1   1000.9     975.7     25.2      
eV -3050.315 0.124 -3050.191 -3064.154 0.121 -3064.033 13.839 0.003 13.842 0.000 3064.154
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).