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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.3006330     -74.6667966     0.3661636     0.0000000 74.6667966
cm-1   576.1     866.1     -290.0      
eV -2021.823 0.071 -2021.752 -2031.787 0.107 -2031.679 9.964 -0.036 9.928 0.000 2031.787
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).