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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4689901     -75.8720946     0.4031045     0.0000000 75.8720946
cm-1   582.9     869.6     -286.7      
eV -2053.616 0.072 -2053.543 -2064.585 0.108 -2064.477 10.969 -0.036 10.933 0.000 2064.585
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).