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/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4043928     -75.7946812     0.3902884     0.0000000 75.7946812
cm-1   655.4     912.7     -257.3      
eV -2051.858 0.081 -2051.777 -2062.478 0.113 -2062.365 10.620 -0.032 10.588 0.000 2062.478
A scaling factor of 0.9622 was used for the vibrational zero-point energy (VZPE).