formamide dimer (0.9)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: MP2/cc-pVTZ (shifted in H-bond axis to 0.9 original H-bond distance) Tags: complex, 2 h-bond, S22x5, shifted, shorter Structure:
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C -0.604120150 -1.070346233 0.000000000 O 0.000000000 0.000000000 0.000000000 N -0.035273679 -2.286277608 0.000000000 H -0.620847527 -3.100915874 0.000000000 H 0.982356530 -2.387103713 0.000000000 H -1.704185444 -1.098607493 0.000000000 C 3.242982655 -1.316757480 0.000000000 O 2.638862505 -2.387103713 0.000000000 N 2.674136184 -0.100826104 0.000000000 H 3.259710032 0.713812161 0.000000000 H 1.656505975 0.000000000 0.000000000 H 4.343047949 -1.288496220 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -14.14 |