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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD=FULL/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 -75.3294896     -75.7358403     0.4063508     0.0000000 75.7358403
cm-1   652.9     891.5     -238.6      
eV -2049.820 0.081 -2049.739 -2060.877 0.111 -2060.766 11.057 -0.030 11.028 0.000 2060.877
A scaling factor of 0.9416 was used for the vibrational zero-point energy (VZPE).