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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B97D3/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4646752     -75.8235403     0.3588651     0.0000000 75.8235403
cm-1   641.5     667.2     -25.6      
eV -2053.498 0.080 -2053.419 -2063.263 0.083 -2063.181 9.765 -0.003 9.762 0.000 2063.263
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).