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

CCSD=FULL/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 -75.3073644     -75.7092835     0.4019191     0.0000000 75.7092835
cm-1   680.4     927.2     -246.8      
eV -2049.218 0.084 -2049.133 -2060.154 0.115 -2060.039 10.937 -0.031 10.906 0.000 2060.154
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).