TG03.19T//GsStackFrom 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:
31
O 2.0303850 -1.8935150 0.0000000 C 2.7935780 -0.9612710 0.0000000 N 2.3254430 0.3307330 0.0000000 C 3.0734150 1.4745890 0.0000000 N 4.4253100 1.2544560 0.0000000 C 4.9840910 -0.0010090 0.0000000 C 4.2544100 -1.1141700 0.0000000 O 2.6009580 2.5745130 0.0000000 C 4.8233490 -2.5041370 0.0000000 H 4.9936490 2.0695820 0.0000000 H 1.3198550 0.4571270 0.0000000 H 6.0579390 -0.0190510 0.0000000 H 4.4932070 -3.0557570 0.8731720 H 4.4917710 -3.0562720 -0.8723020 H 5.9073000 -2.4766570 -0.0008860 O 1.5260840 -0.5520650 3.1800000 C 1.3443760 0.6449210 3.1800000 N 0.0425540 1.1448140 3.1800000 C -0.3063080 2.4600320 3.1800000 N 0.5591430 3.4342300 3.1800000 C 1.8302990 2.9956180 3.1800000 C 2.2991410 1.7049340 3.1800000 N 3.6802460 1.6887540 3.1800000 C 4.0186070 2.9192800 3.1800000 N 2.9380180 3.7730980 3.1800000 N -1.6152210 2.7266950 3.1800000 H -0.6858270 0.4484520 3.1800000 H 5.0229680 3.2914560 3.1800000 H 2.9481490 4.7656470 3.1800000 H -1.8803400 3.6817820 3.1800000 H -2.3154950 2.0117000 3.1800000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2845 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -5.67 |