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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)/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 -75.3679466     -75.8021417     0.4341951     0.0000000 75.8021417
cm-1   650.3     891.5     -241.2      
eV -2050.866 0.081 -2050.785 -2062.681 0.111 -2062.571 11.815 -0.030 11.785 0.000 2062.681
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).