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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2904703     -75.6605705     0.3701002     0.0000000 75.6605705
cm-1   664.8     937.9     -273.2      
eV -2048.758 0.082 -2048.675 -2058.829 0.116 -2058.713 10.071 -0.034 10.037 0.000 2058.829
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).