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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

B1B95/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -111.3028422     -111.7572681     0.4544259     0.0000000 111.7572681
cm-1   906.2     947.9     -41.7      
eV -3028.704 0.112 -3028.592 -3041.070 0.118 -3040.952 12.366 -0.005 12.360 0.000 3041.070
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).