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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9406613     -75.3852072     0.4445459     0.0000000 75.3852072
cm-1   616.3     926.0     -309.7      
eV -2039.239 0.076 -2039.163 -2051.336 0.115 -2051.221 12.097 -0.038 12.058 0.000 2051.336
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).