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

PBE1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3997306     -75.7936414     0.3939109     0.0000000 75.7936414
cm-1   658.6     912.1     -253.4      
eV -2051.731 0.082 -2051.649 -2062.450 0.113 -2062.337 10.719 -0.031 10.687 0.000 2062.450
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).