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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4803587     -75.8739896     0.3936310     0.0000000 75.8739896
cm-1   649.9     909.1     -259.2      
eV -2053.925 0.081 -2053.844 -2064.636 0.113 -2064.524 10.711 -0.032 10.679 0.000 2064.636
A scaling factor of 0.9581 was used for the vibrational zero-point energy (VZPE).