G...A2H-bonded, 2 h-bond, substantially nonplanar, labeled as sheared G...A base pairFrom 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: MP2/cc-pVTZ (RI- Resolution of Identity approximation used, aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation to ) Tags: Complex, JSCH-2005 Structure:
31
O -1.3082180 -0.2837400 -5.2857830 C -1.2591040 -0.1735270 -4.0737910 N -0.0039450 -0.3880190 -3.4022040 C 0.2384190 -0.3204430 -2.0528570 N -0.7115810 -0.0321780 -1.1774330 C -1.9176870 0.2005520 -1.7572050 C -2.2714950 0.1569770 -3.1054550 N -3.6087050 0.4637830 -3.2773380 C -4.0524060 0.6893350 -2.0695760 N -3.0715720 0.5411370 -1.1003800 N 1.4926750 -0.5945950 -1.6152550 H 0.7445330 -0.6355620 -4.0377220 H -5.0658850 0.9619290 -1.8095140 H -3.1606740 0.6975300 -0.1076790 H 1.7292200 -0.3123020 -0.6555620 H 2.2464200 -0.6005410 -2.2841000 N -0.6357410 -0.7643850 1.7470590 C 0.2971930 -0.4605580 2.6687480 N -0.0180070 -0.6125000 3.9730480 C 0.8974790 -0.3069680 4.9024040 N 2.1418480 0.1550240 4.7356170 C 2.4316560 0.2831700 3.4365580 C 1.5994220 -0.0008880 2.3483350 N 2.2633010 0.2340730 1.1506720 C 3.4544220 0.6547710 1.5098070 N 3.6165670 0.7091770 2.8719470 H 0.5799100 -0.4518430 5.9329470 H 4.2477100 0.9349840 0.8305350 H 4.4400710 0.9945670 3.3802140 H -1.5203500 -1.0951610 2.1001930 H -0.5364890 -0.5388150 0.7550260 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10170 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -14.4 |