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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(TQ)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4216171     -75.8529633     0.4313462     0.0000000 75.8529633
cm-1   678.0     940.2     -262.2      
eV -2052.327 0.084 -2052.243 -2064.064 0.117 -2063.948 11.738 -0.033 11.705 0.000 2064.064
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).