GGstStackFrom 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 0.2392880 -2.6920590 0.0000000 C 0.2392880 -1.4664590 0.0000000 N 1.4831650 -0.7585720 0.0000000 C 1.6585390 0.6049970 0.0000000 N 0.6694090 1.4698410 0.0000000 C -0.5424070 0.8439610 0.0000000 C -0.8433090 -0.5171760 0.0000000 N -2.2044110 -0.7367510 0.0000000 C -2.7203200 0.4816210 0.0000000 N -1.7621040 1.4687240 0.0000000 N 2.9429720 1.0619610 0.0000000 H 2.2894380 -1.3782560 0.0000000 H -3.7780480 0.7114080 0.0000000 H -1.9055140 2.4718250 0.0000000 H 3.0816010 2.0608880 0.0000000 H 3.7442410 0.4525240 0.0000000 O -3.4927120 1.0318190 3.3000000 C -2.2857320 0.8189950 3.3000000 N -1.8045960 -0.5289080 3.3000000 C -0.4921960 -0.9383990 3.3000000 N 0.5312690 -0.1144750 3.3000000 C 0.1253280 1.1876140 3.3000000 C -1.1628790 1.7203040 3.3000000 N -1.1427660 3.0988560 3.3000000 C 0.1466840 3.3953590 3.3000000 N 0.9523970 2.2802920 3.3000000 N -0.2652140 -2.2826700 3.3000000 H -2.5548740 -1.2153250 3.3000000 H 0.5566520 4.3971160 3.3000000 H 1.9651610 2.2473370 3.3000000 H 0.6944640 -2.5926540 3.3000000 H -1.0045320 -2.9659380 3.3000000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2864 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -12.67 |