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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4879867     -75.8824004     0.3944137     -75.4301670 0.4522334
cm-1   642.7     907.6     -265.0      
eV -2054.133 0.080 -2054.053 -2064.865 0.113 -2064.753 10.733 -0.033 10.700 -2052.559 12.306
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).