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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4451873     -75.8643746     0.4191873     0.0000000 75.8643746
cm-1   645.3     886.1     -240.8      
eV -2052.968 0.080 -2052.888 -2064.375 0.110 -2064.265 11.407 -0.030 11.377 0.000 2064.375
A scaling factor of 0.9542 was used for the vibrational zero-point energy (VZPE).