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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.5831364     -74.9223687     0.3392323     0.0000000 74.9223687
cm-1   533.0     900.4     -367.4      
eV -2029.510 0.066 -2029.444 -2038.741 0.112 -2038.630 9.231 -0.046 9.185 0.000 2038.741
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).