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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3162187     -75.7131869     0.3969682     0.0000000 75.7131869
cm-1   663.8     902.8     -239.1      
eV -2049.459 0.082 -2049.376 -2060.261 0.112 -2060.149 10.802 -0.030 10.772 0.000 2060.261
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).