mA...mT SStackFrom 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: MP2/TZVPP (RI- Resolution of Identity approximation, aug-cc-pVTZ to aug-cc-pVQZ Helgaker extrapolation at MP2 l) Tags: Complex, JSCH-2005, stack Structure:
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N -0.3455004 1.7703632 1.4950792 C -1.6474050 1.3634505 1.5386766 H -2.4523693 2.0803127 1.5703490 N -1.8053639 0.0450392 1.5375118 C -0.5193842 -0.4240596 1.4834056 C 0.0152186 -1.7249725 1.4821754 N -0.7782381 -2.8218524 1.5417158 H -0.3281681 -3.6995564 1.3432557 H -1.7192874 -2.7111068 1.1983318 N 1.3452903 -1.8718583 1.4651757 C 2.1159101 -0.7701212 1.4213994 H 3.1830548 -0.9527061 1.4028830 N 1.7419114 0.5131994 1.4043323 C 0.4096081 0.6245403 1.4501833 C 0.1512980 3.1326941 1.4689984 H -0.0424219 3.5749692 0.4946347 H -0.3347704 3.7141185 2.2479916 H 1.2201020 3.0964449 1.6609900 N 0.8076098 1.0547322 -1.6591556 C 1.2548662 -0.2426109 -1.7103022 H 2.3275169 -0.3452707 -1.8079765 C 0.4450062 -1.3265062 -1.6516166 C 0.9521849 -2.7269269 -1.7314581 H 0.7400336 -3.2617591 -0.8079097 H 0.4633129 -3.2624261 -2.5442266 H 2.0282910 -2.7371647 -1.8922437 C -0.9813923 -1.1031917 -1.5070970 O -1.8286775 -1.9792278 -1.3834794 N -1.3482304 0.2425066 -1.5277277 H -2.3301840 0.4328271 -1.3774912 C -0.5338001 1.3531361 -1.5364698 O -0.9719491 2.4936714 -1.4469221 C 1.7769330 2.1404377 -1.6201082 H 2.2553696 2.1734198 -0.6418794 H 2.5269559 1.9765736 -2.3901046 H 1.2518503 3.0690500 -1.8139519 save structure as file.. Reference: P. Jurečka, P. Hobza; J Am Chem Soc 2003, 125, 15608–15619 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -14.57 |