G...A1H-bonded, 2 h-bond, substantially nonplanar, labeled as cisWC/WC or anti-anti 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 -1.3058058 0.3353432 -1.9024452 C -1.9900049 0.1709800 -0.8920389 N -1.3797575 0.0147348 0.3602195 C -2.0188483 -0.2185512 1.5398296 N -3.3172819 -0.2995486 1.6835149 C -3.9535777 -0.1111832 0.5011380 C -3.4163316 0.1070768 -0.7658722 N -4.4021933 0.2259169 -1.7159019 C -5.5203687 0.0828308 -1.0307622 N -5.3061034 -0.1241201 0.3081537 N -1.1984729 -0.3198503 2.6442461 H -0.3465494 0.1232217 0.3842921 H -6.5125630 0.1194762 -1.4473490 H -5.9980490 -0.2607961 1.0259833 H -1.6811020 -0.7086455 3.4387722 H -0.3023253 -0.7473222 2.4686403 N 1.4487686 -0.3061821 -1.8063482 C 2.1291340 -0.0639194 -0.6809352 N 1.4721887 0.2311616 0.4586152 C 2.1772393 0.4822275 1.5830193 N 3.4937302 0.4667260 1.7609342 C 4.1213725 0.1541959 0.6180841 C 3.5365208 -0.1183154 -0.6181769 N 4.4783743 -0.3859600 -1.5825801 C 5.6237470 -0.2779583 -0.9307987 N 5.4697684 0.0435735 0.3900585 H 1.5797459 0.7376023 2.4499547 H 6.5972124 -0.4228222 -1.3684582 H 6.1971892 0.1827155 1.0717315 H 0.4522459 -0.0785075 -1.8709034 H 1.9849455 -0.4365244 -2.6464500 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10168 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -19.4 |