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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   677.6     932.2     -254.6      
eV -2052.241 0.084 -2052.157 -2063.429 0.116 -2063.314 11.188 -0.032 11.156 0.000 2063.429
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).