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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3543823     -75.7848664     0.4304841     0.0000000 75.7848664
cm-1   633.3     868.4     -235.1      
eV -2050.497 0.079 -2050.419 -2062.211 0.108 -2062.103 11.714 -0.029 11.685 0.000 2062.211
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).