G...C 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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O -1.2390176 -2.5490521 0.6548924 C -1.0284571 -1.3714583 0.9008651 N -0.0318511 -0.9949528 1.8248233 C 0.3841646 0.2706806 2.1182164 N -0.1910285 1.3513281 1.6527710 C -1.2092305 1.0513624 0.8089237 C -1.6565083 -0.1915101 0.3706051 N -2.6541580 -0.0639048 -0.5661534 C -2.8177333 1.2431899 -0.6803818 N -1.9753657 1.9574414 0.1290579 N 1.4525454 0.3558875 2.9872621 H 0.4866119 -1.7695272 2.2174674 H -3.5338415 1.7253425 -1.3240899 H -1.9138820 2.9580997 0.2181746 H 1.7298659 1.3225221 3.0797421 H 2.2376547 -0.1901480 2.6476325 C 2.2123373 -0.0590839 -0.4645529 N 2.1205577 1.1822577 -1.1169007 C 1.2003987 1.4553092 -2.0711004 C 0.3300220 0.4917324 -2.4615962 C 0.4626198 -0.7818118 -1.8195186 N 1.3658705 -1.0412675 -0.8919664 O 3.0203933 -0.1851683 0.4516286 N -0.3645719 -1.7922584 -2.1870353 H 2.7522574 1.8928231 -0.7832658 H 1.2077958 2.4531651 -2.4849122 H -0.4090987 0.6756472 -3.2236499 H -1.2619684 -1.5144746 -2.5505972 H -0.4171470 -2.5417743 -1.5096178 save structure as file.. Reference: P. Jurečka, P. Hobza; J Am Chem Soc 2003, 125, 15608–15616 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -19.02 |