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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4184822     -75.8296342     0.4111520     0.0000000 75.8296342
cm-1   643.2     884.7     -241.5      
eV -2052.241 0.080 -2052.162 -2063.429 0.110 -2063.320 11.188 -0.030 11.158 0.000 2063.429
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).