T...Tinterstrand 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 3.0629991 16.2869954 -0.5529998 N 4.3679988 15.6949956 -0.7379998 C 5.4889985 16.5069954 -0.6549998 O 5.3979985 17.7169950 -0.4679999 N 6.6749981 15.8589956 -0.7949998 C 6.8699981 14.5069959 -0.9999997 O 8.0199978 14.0679961 -1.0789997 C 5.6559984 13.7139962 -1.1019997 C 5.7709984 12.2569966 -1.4029996 C 4.4739987 14.3319960 -0.9639997 H 7.5313379 16.4637704 -0.7443448 H 6.3741672 11.7424167 -0.6472968 H 4.7881707 11.7797217 -1.4448876 H 6.2751442 12.0930036 -2.3618343 H 3.5293140 13.8026561 -1.0289747 H 2.3790703 15.9479585 -1.3364316 H 2.6423583 16.0249025 0.4245489 H 3.1730521 17.3682771 -0.6086068 C 8.5479976 21.7979939 2.3959993 N 9.1919974 20.5259942 2.6589993 C 8.4229976 19.3799946 2.5429993 O 7.2269980 19.3959946 2.3429993 N 9.0979975 18.2049949 2.7069992 C 10.4579971 18.0869949 2.9379992 O 10.9519969 16.9699952 3.0289992 C 11.2079969 19.3189946 3.0599991 C 12.6759964 19.2659946 3.3619991 C 10.5419970 20.4719943 2.8979992 H 7.4741299 21.6651819 2.5133333 H 8.9049615 22.5495287 3.1049871 H 8.7503455 22.1445498 1.3760436 H 11.0339909 21.4374260 2.9618352 H 13.2133913 18.6878638 2.6029743 H 13.1061963 20.2701373 3.4050200 H 12.8619664 18.7673097 4.3193848 H 8.5371916 17.3217571 2.6353613 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 | 1 |