formic acid dimer (1.0)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVTZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: CCSD(T)/cc-pVTZ Tags: complex, 2 h-bond, S22, S26, S22x5 Structure:
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C -1.888896000 -0.179692000 0.000000000 O -1.493280000 1.073689000 0.000000000 O -1.170435000 -1.166590000 0.000000000 H -2.979488000 -0.258829000 0.000000000 H -0.498833000 1.107195000 0.000000000 C 1.888896000 0.179692000 0.000000000 O 1.493280000 -1.073689000 0.000000000 O 1.170435000 1.166590000 0.000000000 H 2.979488000 0.258829000 0.000000000 H 0.498833000 -1.107195000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.59 |