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Formamide dimer

MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVTZ basis set

From Dataset: S22 – benchmark noncovalent complexes

Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993

Optimization level: MP2/cc-pVTZ

Tags: Complex,S22, S26,2 h-bond,double h-bond


Structure:

12

C  -2.018649   0.052883   0.000000
O  -1.452200   1.143634   0.000000
N  -1.407770  -1.142484   0.000000
H  -1.964596  -1.977036   0.000000
H  -0.387244  -1.207782   0.000000
H  -3.117061  -0.013701   0.000000
C   2.018649  -0.052883   0.000000
O   1.452200  -1.143634   0.000000
N   1.407770   1.142484   0.000000
H   1.964596   1.977036   0.000000
H   0.387244   1.207782   0.000000
H   3.117061   0.013701   0.000000
    

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Energies:

method counterpoise corrected remark value
MP2/CBS yes -15.86
CCSD(T)/CBS yes -15.96