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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4887667     -75.8882351     0.3994684     0.0000000 75.8882351
cm-1   645.5     905.5     -259.9      
eV -2054.154 0.080 -2054.074 -2065.024 0.112 -2064.912 10.870 -0.032 10.838 0.000 2065.024
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).