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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2107045     -75.6036417     0.3929372     0.0000000 75.6036417
cm-1   636.6     911.9     -275.3      
eV -2046.587 0.079 -2046.508 -2057.280 0.113 -2057.167 10.692 -0.034 10.658 0.000 2057.280
A scaling factor of 0.9595 was used for the vibrational zero-point energy (VZPE).