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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(TQ)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3561132     -75.7811827     0.4250695     0.0000000 75.7811827
cm-1   668.3     928.5     -260.3      
eV -2050.544 0.083 -2050.461 -2062.111 0.115 -2061.996 11.567 -0.032 11.534 0.000 2062.111
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).