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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3672067     -75.8008210     0.4336144     0.0000000 75.8008210
cm-1   656.6     900.1     -243.4      
eV -2050.846 0.081 -2050.765 -2062.645 0.112 -2062.534 11.799 -0.030 11.769 0.000 2062.645
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).