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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/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 -75.1040666     -75.3883719     0.2843053     0.0000000 75.3883719
cm-1   666.5     867.3     -200.8      
eV -2043.686 0.083 -2043.603 -2051.422 0.108 -2051.314 7.736 -0.025 7.711 0.000 2051.422
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).