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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4514107     -75.8724258     0.4210151     0.0000000 75.8724258
cm-1   646.0     884.9     -239.0      
eV -2053.137 0.080 -2053.057 -2064.594 0.110 -2064.484 11.456 -0.030 11.427 0.000 2064.594
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).