mG...mC 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 -1.6144948 -2.7570519 -0.2060980 C -1.1842160 -1.7852952 0.3968248 N -0.0652525 -1.9057030 1.2481671 C 0.5967440 -0.9002665 1.8887926 N 0.1973220 0.3471640 1.8866901 C -0.9263931 0.5128083 1.1439041 C -1.6366545 -0.4213094 0.3921297 N -2.6684418 0.1720265 -0.2870095 C -2.5827038 1.4477282 0.0619406 N -1.5537529 1.7066351 0.9265244 N 1.7211367 -1.2836170 2.5904485 H 0.3310406 -2.8355291 1.2850314 H -3.2456406 2.2307336 -0.2693001 C -1.1552104 2.9806914 1.4836593 H 2.1791458 -0.4655292 2.9651066 H 2.3669253 -1.7840635 1.9899163 H -0.1579041 3.2445863 1.1378850 H -1.8652414 3.7371235 1.1620610 H -1.1470859 2.9258678 2.5690805 C 1.9196368 -0.2893692 -0.7963336 N 1.8412129 1.1192423 -0.8402021 C 0.8544988 1.7477483 -1.5184980 C -0.1003666 1.0437295 -2.1815479 C -0.0071603 -0.3764662 -2.1036673 N 0.9713285 -0.9972682 -1.4703627 O 2.8208711 -0.8014248 -0.1303355 N -0.9502154 -1.1428384 -2.7108142 C 2.8076706 1.8576425 -0.0455040 H 0.8766575 2.8292157 -1.5014613 H -0.8834995 1.5417865 -2.7295416 H -1.8580411 -0.7155517 -2.8051204 H -0.9899772 -2.0895195 -2.3567972 H 3.8087243 1.5028551 -0.2699237 H 2.6081184 1.6978177 1.0127736 H 2.7199672 2.9140199 -0.2854865 save structure as file.. Reference: P. Jurečka, P. Hobza; J Am Chem Soc 2003, 125, 15608–15617 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -20.35 |