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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5068350     -75.9081378     0.4013027     0.0000000 75.9081378
cm-1   644.9     907.4     -262.5      
eV -2054.645 0.080 -2054.566 -2065.565 0.113 -2065.453 10.920 -0.033 10.887 0.000 2065.565
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).