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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(TQ)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3773559     -75.8051654     0.4278095     0.0000000 75.8051654
cm-1   678.9     941.2     -262.3      
eV -2051.122 0.084 -2051.038 -2062.763 0.117 -2062.647 11.641 -0.033 11.609 0.000 2062.763
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).