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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4061366     -75.8193273     0.4131907     0.0000000 75.8193273
cm-1   638.5     922.1     -283.6      
eV -2051.905 0.079 -2051.826 -2063.149 0.114 -2063.034 11.243 -0.035 11.208 0.000 2063.149
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).