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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1195862     -75.4058398     0.2862536     0.0000000 75.4058398
cm-1   661.9     864.8     -202.9      
eV -2044.108 0.082 -2044.026 -2051.897 0.107 -2051.790 7.789 -0.025 7.764 0.000 2051.897
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).