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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3622699     -75.7857750     0.4235051     0.0000000 75.7857750
cm-1   651.0     892.4     -241.4      
eV -2050.712 0.081 -2050.631 -2062.236 0.111 -2062.125 11.524 -0.030 11.494 0.000 2062.236
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).