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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4452601     -75.8655894     0.4203293     0.0000000 75.8655894
cm-1   645.8     885.3     -239.5      
eV -2052.970 0.080 -2052.890 -2064.408 0.110 -2064.298 11.438 -0.030 11.408 0.000 2064.408
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).