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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBE/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 -75.3975352     -75.8053313     0.4077961     0.0000000 75.8053313
cm-1   640.5     919.8     -279.4      
eV -2051.671 0.079 -2051.592 -2062.768 0.114 -2062.654 11.097 -0.035 11.062 0.000 2062.768
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).