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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4210974     -75.8573591     0.4362617     0.0000000 75.8573591
cm-1   654.5     894.5     -240.0      
eV -2052.312 0.081 -2052.231 -2064.184 0.111 -2064.073 11.871 -0.030 11.842 0.000 2064.184
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).