A...Ainterstrand from AT 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 1ENN (sugar units substituted by methyl groups, hydrogens added to experimental structure and optimized at) Tags: Complex, JSCH-2005 Structure:
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C 12.1619966 21.5469940 -0.5249999 N 12.0019966 20.1249944 -0.3349999 C 12.9959964 19.1989946 -0.1290000 N 12.5899965 17.9429950 -0.1260000 C 11.2289969 18.0629949 -0.3469999 C 10.2259971 17.0909952 -0.4599999 N 10.4079971 15.7719956 -0.3739999 N 8.9619975 17.5199951 -0.6819998 C 8.7349976 18.8509947 -0.7899998 N 9.6049973 19.8469944 -0.7019998 C 10.8559970 19.3909946 -0.4999999 H 12.8450824 21.9515608 0.2257099 H 12.5490085 21.7744749 -1.5236356 H 11.1843859 22.0177918 -0.4120399 H 14.0220821 19.5129525 0.0161520 H 11.3436468 15.4109067 -0.2800629 H 9.6382753 15.1406078 -0.5991948 H 7.6909448 19.1156876 -0.9420537 C 3.5239990 12.7489964 2.4389993 N 4.9449986 12.8539964 2.2449994 C 5.8529984 11.8509967 2.0569994 N 7.1019980 12.2539966 2.0409994 C 6.9979980 13.6219962 2.2459994 C 7.9829978 14.6269959 2.3449993 N 9.3019974 14.3749960 2.2649994 N 7.5379979 15.8889955 2.5409993 C 6.2229983 16.1279955 2.6329993 N 5.2169985 15.2499957 2.5399993 C 5.6739984 14.0109961 2.3699993 H 9.6079353 13.4170922 2.2138804 H 9.9620862 15.1183578 2.4869203 H 5.5326604 10.8241690 1.9326585 H 5.9571083 17.1738952 2.7655592 H 3.0968081 13.7487911 2.3499173 H 3.0789261 12.1004316 1.6796125 H 3.2840151 12.3521085 3.4311880 save structure as file.. Reference: I. Dabkowská, H. V. Gonzalez, P. Jurečka, P. Hobza; J Phys Chem A 2005, 109, 1131–1136 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -0.7 |