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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/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 -74.9659671     -75.4104286     0.4444615     0.0000000 75.4104286
cm-1   656.5     938.4     -281.9      
eV -2039.928 0.081 -2039.846 -2052.022 0.116 -2051.906 12.094 -0.035 12.059 0.000 2052.022
A scaling factor of 0.985 was used for the vibrational zero-point energy (VZPE).