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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBE1PBE/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 -75.3934264     -75.7808809     0.3874545     0.0000000 75.7808809
cm-1   650.2     909.9     -259.7      
eV -2051.559 0.081 -2051.479 -2062.103 0.113 -2061.990 10.543 -0.032 10.511 0.000 2062.103
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).