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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4546874     -75.8464136     0.3917262     0.0000000 75.8464136
cm-1   645.6     907.3     -261.7      
eV -2053.226 0.080 -2053.146 -2063.886 0.112 -2063.773 10.659 -0.032 10.627 0.000 2063.886
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).