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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0469294     -75.4595772     0.4126479     0.0000000 75.4595772
cm-1   542.2     903.8     -361.6      
eV -2042.131 0.067 -2042.064 -2053.360 0.112 -2053.247 11.229 -0.045 11.184 0.000 2053.360
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).