C...Cinterstrand from CG stepFrom Dataset: JSCH-2005 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: Crystal, PDB ID 5DNB, Dickerson decamer (sugar units substituted by methyl groups, hydrogens added to experimental structure and optimized at) Tags: Complex, JSCH-2005 Structure:
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N 10.3469971 14.4959959 8.8169975 C 11.5789968 13.8469961 8.7069976 O 11.6019967 12.6419965 8.4119976 N 12.6939964 14.5549959 8.8809975 C 12.6739964 15.9259955 9.1859974 N 13.8309961 16.5099954 9.3349974 C 11.4219968 16.5639954 9.2669974 C 10.3209971 15.8539956 9.0929975 H 9.3699974 16.4009954 9.1789974 H 11.3019968 17.6379951 9.4699973 H 14.6739959 15.9769955 9.2609974 H 13.8749961 17.4909951 9.5239973 C 9.1059774 13.7460371 8.6280336 H 9.4001314 12.7260934 8.3864956 H 8.5051816 13.7537151 9.5428113 H 8.5206636 14.1698120 7.8064238 N 19.2499946 14.4959959 12.7549964 C 18.0179950 13.8469961 12.8649964 O 17.9949950 12.6419965 13.1599963 N 16.9029953 14.5549959 12.6909964 C 16.9229953 15.9259955 12.3859965 N 15.7659956 16.5099954 12.2369966 C 18.1749949 16.5639954 12.3049966 C 19.2759946 15.8539956 12.4789965 H 20.2269943 16.4009954 12.3929965 H 18.2949949 17.6379951 12.1019966 H 14.9229958 15.9769955 12.3109965 H 15.7219956 17.4909951 12.0479966 C 20.4910143 13.7460371 12.9439604 H 20.1968603 12.7260934 13.1854983 H 21.0918101 13.7537151 12.0291826 H 21.0763281 14.1698120 13.7655701 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1139 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | 1.4 |