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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3348019     -75.7370807     0.4022787     0.0000000 75.7370807
cm-1   654.8     887.6     -232.8      
eV -2049.964 0.081 -2049.883 -2060.911 0.110 -2060.801 10.947 -0.029 10.918 0.000 2060.911
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).