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 C2 (Carbon diatomic)

2009091408

HSEh1PBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4078114     -75.8016680     0.3938566     0.0000000 75.8016680
cm-1   658.0     911.9     -253.8      
eV -2051.951 0.082 -2051.869 -2062.668 0.113 -2062.555 10.717 -0.031 10.686 0.000 2062.668
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).