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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/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 -75.4913292     -75.8840266     0.3926974     0.0000000 75.8840266
cm-1   642.1     904.2     -262.1      
eV -2054.224 0.080 -2054.144 -2064.909 0.112 -2064.797 10.686 -0.032 10.653 0.000 2064.909
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).