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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3657243     -75.7799086     0.4141843     0.0000000 75.7799086
cm-1   669.4     910.0     -240.7      
eV -2050.806 0.083 -2050.723 -2062.076 0.113 -2061.963 11.271 -0.030 11.241 0.000 2062.076
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).