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(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3129824     -75.7311124     0.4181300     0.0000000 75.7311124
cm-1   645.3     881.6     -236.3      
eV -2049.370 0.080 -2049.290 -2060.748 0.109 -2060.639 11.378 -0.029 11.349 0.000 2060.748
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).