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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3812974     -75.8163927     0.4350953     0.0000000 75.8163927
cm-1   681.8     930.4     -248.6      
eV -2051.229 0.085 -2051.145 -2063.069 0.115 -2062.954 11.840 -0.031 11.809 0.000 2063.069
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).