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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 -75.2178317     -75.6231938     0.4053621     0.0000000 75.6231938
cm-1   611.1     884.9     -273.8      
eV -2046.781 0.076 -2046.706 -2057.812 0.110 -2057.702 11.030 -0.034 10.997 0.000 2057.812
A scaling factor of 0.9636 was used for the vibrational zero-point energy (VZPE).