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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4615118     -75.8498769     0.3883651     0.0000000 75.8498769
cm-1   649.9     909.1     -259.1      
eV -2053.412 0.081 -2053.332 -2063.980 0.113 -2063.867 10.568 -0.032 10.536 0.000 2063.980
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).