A...T S2stack 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, stack 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 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, 1131–1136 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -8.1 |