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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4638684     -75.8556790     0.3918106     0.0000000 75.8556790
cm-1   646.0     906.3     -260.3      
eV -2053.476 0.080 -2053.396 -2064.138 0.112 -2064.026 10.662 -0.032 10.629 0.000 2064.138
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).