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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3750962     -75.8070948     0.4319986     0.0000000 75.8070948
cm-1   656.0     896.3     -240.3      
eV -2051.061 0.081 -2050.979 -2062.816 0.111 -2062.705 11.755 -0.030 11.725 0.000 2062.816
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).