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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBE/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 -75.4083386     -75.8203750     0.4120365     0.0000000 75.8203750
cm-1   638.2     921.4     -283.3      
eV -2051.965 0.079 -2051.886 -2063.177 0.114 -2063.063 11.212 -0.035 11.177 0.000 2063.177
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).