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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

CCSD=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.6616848     -113.1739462     0.5122614     0.0000000 113.1739462
cm-1   1104.0     1066.6     37.4      
eV -3065.680 0.137 -3065.543 -3079.620 0.132 -3079.487 13.939 0.005 13.944 0.000 3079.620
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).