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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3030255     -75.6800704     0.3770449     0.0000000 75.6800704
cm-1   643.9     879.1     -235.2      
eV -2049.100 0.080 -2049.020 -2059.359 0.109 -2059.250 10.260 -0.029 10.231 0.000 2059.359
A scaling factor of 0.9253 was used for the vibrational zero-point energy (VZPE).