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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4996062     -75.9005476     0.4009414     0.0000000 75.9005476
cm-1   647.9     904.9     -256.9      
eV -2054.449 0.080 -2054.368 -2065.359 0.112 -2065.247 10.910 -0.032 10.878 0.000 2065.359
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).