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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

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

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2915986     -75.7297559     0.4381573     0.0000000 75.7297559
cm-1   663.9     892.4     -228.5      
eV -2048.789 0.082 -2048.706 -2060.711 0.111 -2060.601 11.923 -0.028 11.895 0.000 2060.711
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).