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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2981505     -75.7011959     0.4030454     0.0000000 75.7011959
cm-1   657.5     893.5     -236.0      
eV -2048.967 0.082 -2048.885 -2059.934 0.111 -2059.824 10.967 -0.029 10.938 0.000 2059.934
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).