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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3002039     -75.7050442     0.4048403     0.0000000 75.7050442
cm-1   647.2     879.2     -231.9      
eV -2049.023 0.080 -2048.943 -2060.039 0.109 -2059.930 11.016 -0.029 10.988 0.000 2060.039
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).