UUstStackFrom 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 -0.4072070 -2.5021900 0.0000000 C -0.4072070 -1.2746690 0.0000000 N 0.8042290 -0.5582850 0.0000000 C 1.0020800 0.8130100 0.0000000 N -0.1930340 1.5212070 0.0000000 C -1.4363170 0.9290170 0.0000000 C -1.5834480 -0.4146490 0.0000000 O 2.1008310 1.3521860 0.0000000 H -2.5603280 -0.8802410 0.0000000 H 1.6524450 -1.1194300 0.0000000 H -0.0919780 2.5292090 0.0000000 H -2.2781210 1.6138160 0.0000000 O -1.1927920 2.1021900 3.3000000 C -1.1927930 0.8746690 3.3000000 N -2.4042290 0.1582850 3.3000000 C -2.6020800 -1.2130100 3.3000000 N -1.4069670 -1.9212070 3.3000000 C -0.1636830 -1.3290170 3.3000000 C -0.0165520 0.0146480 3.3000000 O -3.7008310 -1.7521850 3.3000000 H 0.9603280 0.4802400 3.3000000 H -3.2524450 0.7194310 3.3000000 H -1.5080230 -2.9292090 3.3000000 H 0.6781200 -2.0138170 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), 2854-2857 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -7.46 |