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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.8114946     -75.2276708     0.4161762     0.0000000 75.2276708
cm-1   561.0     896.8     -335.8      
eV -2035.724 0.070 -2035.655 -2047.049 0.111 -2046.938 11.325 -0.042 11.283 0.000 2047.049
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).