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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1010021     -75.3870490     0.2860469     -74.9767587 0.4102903
cm-1   670.7     869.2     -198.5      
eV -2043.602 0.083 -2043.519 -2051.386 0.108 -2051.278 7.784 -0.025 7.759 -2040.221 11.165
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).