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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3008656     -75.7402513     0.4393858     0.0000000 75.7402513
cm-1   664.3     890.3     -226.0      
eV -2049.041 0.082 -2048.958 -2060.997 0.110 -2060.887 11.956 -0.028 11.928 0.000 2060.997
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).