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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

PBE1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.0300868     -112.5424903     0.5124035     0.0000000 112.5424903
cm-1   1045.4     1013.1     32.4      
eV -3048.494 0.130 -3048.364 -3062.437 0.126 -3062.311 13.943 0.004 13.947 0.000 3062.437
A scaling factor of 0.9598 was used for the vibrational zero-point energy (VZPE).