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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4288538     -75.8415361     0.4126823     0.0000000 75.8415361
cm-1   642.1     883.5     -241.4      
eV -2052.523 0.080 -2052.444 -2063.753 0.110 -2063.644 11.230 -0.030 11.200 0.000 2063.753
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).