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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(TQ)/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3692709     -75.7985120     0.4292411     0.0000000 75.7985120
cm-1   671.4     934.1     -262.6      
eV -2050.902 0.083 -2050.819 -2062.582 0.116 -2062.467 11.680 -0.033 11.648 0.000 2062.582
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).