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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3175215     -75.7547544     0.4372329     0.0000000 75.7547544
cm-1   667.9     889.9     -221.9      
eV -2049.494 0.083 -2049.411 -2061.392 0.110 -2061.281 11.898 -0.028 11.870 0.000 2061.392
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).