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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4622557     -75.8543635     0.3921078     0.0000000 75.8543635
cm-1   652.4     907.7     -255.3      
eV -2053.432 0.081 -2053.352 -2064.102 0.113 -2063.990 10.670 -0.032 10.638 0.000 2064.102
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).