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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/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 -75.5192157     -75.9141967     0.3949810     0.0000000 75.9141967
cm-1   640.4     898.9     -258.5      
eV -2054.982 0.079 -2054.903 -2065.730 0.111 -2065.619 10.748 -0.032 10.716 0.000 2065.730
A scaling factor of 0.9652 was used for the vibrational zero-point energy (VZPE).