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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.5628884     -74.9024430     0.3395546     0.0000000 74.9024430
cm-1   544.3     909.3     -365.0      
eV -2028.959 0.067 -2028.892 -2038.199 0.113 -2038.086 9.240 -0.045 9.194 0.000 2038.199
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).