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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3115748     -75.7079015     0.3963267     0.0000000 75.7079015
cm-1   671.3     910.1     -238.8      
eV -2049.332 0.083 -2049.249 -2060.117 0.113 -2060.004 10.785 -0.030 10.755 0.000 2060.117
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).