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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3101435     -75.7278175     0.4176740     0.0000000 75.7278175
cm-1   654.3     894.5     -240.2      
eV -2049.293 0.081 -2049.212 -2060.659 0.111 -2060.548 11.365 -0.030 11.336 0.000 2060.659
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).