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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1903517     -75.6239347     0.4335830     0.0000000 75.6239347
cm-1   626.7     875.5     -248.8      
eV -2046.034 0.078 -2045.956 -2057.832 0.109 -2057.723 11.798 -0.031 11.768 0.000 2057.832
A scaling factor of 0.9653 was used for the vibrational zero-point energy (VZPE).