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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3042864     -75.7058238     0.4015374     0.0000000 75.7058238
cm-1   653.7     891.5     -237.8      
eV -2049.134 0.081 -2049.053 -2060.060 0.111 -2059.950 10.926 -0.029 10.897 0.000 2060.060
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).