AA0/3.24T//AisinterstrandFrom 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 Structure:
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N -0.1818990 -2.1185030 3.2400000 C -1.2893810 -1.3784270 3.2400000 N -1.1937020 -0.0487650 3.2400000 C -2.3045120 0.6872100 3.2400000 N -3.5486930 0.2787930 3.2400000 C -3.6286790 -1.0498020 3.2400000 C -2.5778590 -1.9362830 3.2400000 N -3.0319930 -3.2412190 3.2400000 C -4.3072050 -3.1306030 3.2400000 N -4.7429290 -1.8305800 3.2400000 H -2.1421480 1.7506870 3.2400000 H -4.9985290 -3.9491190 3.2400000 H -5.6823780 -1.5088880 3.2400000 H 0.7178820 -1.6844600 3.2400000 H -0.2586520 -3.1073290 3.2400000 O 1.6803850 -1.8935150 0.0000000 C 2.4435780 -0.9612710 0.0000000 N 1.9754430 0.3307330 0.0000000 C 2.7234150 1.4745890 0.0000000 N 4.0753100 1.2544560 0.0000000 C 4.6340910 -0.0010090 0.0000000 C 3.9044100 -1.1141700 0.0000000 O 2.2509580 2.5745130 0.0000000 C 4.4733490 -2.5041370 0.0000000 H 4.6436490 2.0695820 0.0000000 H 0.9698550 0.4571270 0.0000000 H 5.7079390 -0.0190510 0.0000000 H 4.1432070 -3.0557570 0.8731720 H 4.1417710 -3.0562720 -0.8723020 H 5.5573000 -2.4766570 -0.0008860 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2839 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -1.3 |