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/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3807571     -75.8147190     0.4339620     0.0000000 75.8147190
cm-1   663.3     905.0     -241.7      
eV -2051.215 0.082 -2051.132 -2063.023 0.112 -2062.911 11.809 -0.030 11.779 0.000 2063.023
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).