G...C S1stack 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, stack 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 C 10.7049970 9.6579973 11.8009967 N 11.0689969 11.0699969 11.9839966 C 10.2199971 12.1419966 11.9589966 N 10.8209970 13.3089963 12.1399966 C 12.1439966 12.9639964 12.2549966 C 13.3189963 13.7529961 12.4509965 O 13.3749963 14.9839958 12.5499965 N 14.4609959 13.0409963 12.5269965 C 14.5119959 11.6719967 12.4369965 N 15.7519956 11.1639969 12.5359965 N 13.4609962 10.8809970 12.2549966 C 12.3209965 11.5909968 12.1779966 H 11.6087247 9.0642815 11.9411017 H 10.3130781 9.4887283 10.7941210 H 9.9552752 9.3611644 12.5389945 H 15.3408647 13.5779012 12.6455145 H 9.1538724 12.0114576 11.8260867 H 15.8197976 10.1594152 12.5501065 H 16.5616854 11.7259467 12.8207994 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1137 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -7.9 |