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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4360511     -75.8550142     0.4189631     0.0000000 75.8550142
cm-1   645.3     885.9     -240.7      
eV -2052.719 0.080 -2052.639 -2064.120 0.110 -2064.010 11.401 -0.030 11.371 0.000 2064.120
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).