AA20/3.05TTs2005StackFrom 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: artificial geometries, base pairs optimized at HF/ (aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at MP2 level to CBS, CCSD(T) correction in 6-31G*() Tags: Complex, JSCH-2005, stack Structure:
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O 1.6803850 -1.8647480 0.3288050 C 2.4435780 -0.9466670 0.1669230 N 1.9754430 0.3257080 -0.0574310 C 2.7234150 1.4521870 -0.2560600 N 4.0753100 1.2353980 -0.2178340 C 4.6340910 -0.0009940 0.0001750 C 3.9044100 -1.0972430 0.1934740 O 2.2509580 2.5354000 -0.4470600 C 4.4733490 -2.4660930 0.4348390 H 4.6436490 2.0381400 -0.3593790 H 0.9698550 0.4501820 -0.0793790 H 5.7079390 -0.0187620 0.0033080 H 4.1432070 -2.8577080 1.3905330 H 4.1417710 -3.1613140 -0.3283340 H 5.5573000 -2.4391850 0.4291940 O 2.4555320 -0.5209070 3.3788050 C 2.5333330 0.6704300 3.2169230 N 1.4067200 1.4246400 2.9925690 C 1.3497150 2.7756270 2.7939400 N 2.5708460 3.3948650 2.8321660 C 3.7496420 2.7230470 3.0501750 C 3.8036770 1.4072660 3.2434740 O 0.3307920 3.3742620 2.6029400 C 5.0685490 0.6342580 3.4848390 H 2.5588020 4.3783590 2.6906210 H 0.5200190 0.9342720 2.9706210 H 4.6288470 3.3398640 3.0533080 H 5.0316430 0.1233820 4.4405330 H 5.2089370 -0.1230850 2.7216660 H 5.9296670 1.2931580 3.4791940 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2852 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -4.18 |