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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1159171     -75.4018654     0.2859483     0.0000000 75.4018654
cm-1   658.8     860.3     -201.5      
eV -2044.008 0.082 -2043.926 -2051.789 0.107 -2051.682 7.781 -0.025 7.756 0.000 2051.789
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).