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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 -74.9652656     -75.4050750     0.4398094     0.0000000 75.4050750
cm-1   653.6     939.7     -286.1      
eV -2039.909 0.081 -2039.828 -2051.876 0.117 -2051.760 11.968 -0.035 11.932 0.000 2051.876
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).