formamide 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: MP2/cc-pVTZ Tags: complex, 2 h-bond, S22, S26, S22x5 Structure:
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C -2.018649000 0.052883000 0.000000000 O -1.452200000 1.143634000 0.000000000 N -1.407770000 -1.142484000 0.000000000 H -1.964596000 -1.977036000 0.000000000 H -0.387244000 -1.207782000 0.000000000 H -3.117061000 -0.013701000 0.000000000 C 2.018649000 -0.052883000 0.000000000 O 1.452200000 -1.143634000 0.000000000 N 1.407770000 1.142484000 0.000000000 H 1.964596000 1.977036000 0.000000000 H 0.387244000 1.207782000 0.000000000 H 3.117061000 0.013701000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -15.95 |