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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.5540760     -74.8941071     0.3400311     0.0000000 74.8941071
cm-1   540.5     906.8     -366.4      
eV -2028.720 0.067 -2028.653 -2037.972 0.112 -2037.860 9.253 -0.045 9.207 0.000 2037.972
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).