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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4315796     -75.8446501     0.4130705     0.0000000 75.8446501
cm-1   673.6     925.8     -252.2      
eV -2052.598 0.084 -2052.514 -2063.838 0.115 -2063.723 11.240 -0.031 11.209 0.000 2063.838
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).