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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0655711     -75.4695666     0.4039955     0.0000000 75.4695666
cm-1   544.8     886.5     -341.7      
eV -2042.638 0.068 -2042.571 -2053.631 0.110 -2053.521 10.993 -0.042 10.951 0.000 2053.631
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).