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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4662117     -75.8531857     0.3869740     0.0000000 75.8531857
cm-1   648.4     906.4     -258.0      
eV -2053.540 0.080 -2053.460 -2064.070 0.112 -2063.958 10.530 -0.032 10.498 0.000 2064.070
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).