TG03.19T//CisinterstrandFrom 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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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 C -3.3390300 -0.6380930 3.1800000 N -4.3265300 -1.6133420 3.1800000 C -4.0409560 -2.9359630 3.1800000 C -2.7728650 -3.3587040 3.1800000 C -1.7545120 -2.3316960 3.1800000 N -2.0548730 -1.0518690 3.1800000 O -3.6771460 0.5233950 3.1800000 N -0.4776020 -2.6770890 3.1800000 H -5.2645780 -1.2830450 3.1800000 H -4.8798220 -3.6063000 3.1800000 H -2.5215120 -4.4002020 3.1800000 H -0.2120980 -3.6321740 3.1800000 H 0.2386050 -1.9686390 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), 2854-2847 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -1.15 |