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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9680815     -75.4102223     0.4421408     0.0000000 75.4102223
cm-1   655.9     937.1     -281.2      
eV -2039.985 0.081 -2039.904 -2052.017 0.116 -2051.900 12.031 -0.035 11.996 0.000 2052.017
A scaling factor of 0.9887 was used for the vibrational zero-point energy (VZPE).