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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3206200     -75.7258055     0.4051855     0.0000000 75.7258055
cm-1   651.5     892.3     -240.8      
eV -2049.578 0.081 -2049.498 -2060.604 0.111 -2060.493 11.026 -0.030 10.996 0.000 2060.604
A scaling factor of 0.9455 was used for the vibrational zero-point energy (VZPE).