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Formic acid 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: CCSD(T)/cc-pVTZ

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


Structure:

10

C  -1.888896  -0.179692   0.000000
O  -1.493280   1.073689   0.000000
O  -1.170435  -1.166590   0.000000
H  -2.979488  -0.258829   0.000000
H  -0.498833   1.107195   0.000000
C   1.888896   0.179692   0.000000
O   1.493280  -1.073689   0.000000
O   1.170435   1.166590   0.000000
H   2.979488   0.258829   0.000000
H   0.498833  -1.107195   0.000000
    

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Energies:

method counterpoise corrected remark value
MP2/CBS yes -18.6
CCSD(T)/CBS yes -18.61