G...A1 plH-bonded, 2 h-bond, planarFrom 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:
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N 0.5317472 -1.5315785 0.0000000 C 1.6654518 -2.2639451 0.0000000 N 1.8178303 -3.5826276 0.0000000 C 0.6256673 -4.1952397 0.0000000 C -0.6270275 -3.5869658 0.0000000 C -0.6548527 -2.1760608 0.0000000 N 0.3553662 -5.5402802 0.0000000 C -1.0067488 -5.6700992 0.0000000 N -1.6430990 -4.5118780 0.0000000 H 1.0374873 -6.2804981 0.0000000 H -1.4834180 -6.6357628 0.0000000 H 2.5904811 -1.6988711 0.0000000 N -1.8018223 -1.4963325 0.0000000 H -2.6555758 -2.0258909 0.0000000 H -1.8291436 -0.4726173 0.0000000 C 1.5820983 2.1166821 0.0000000 N 0.3982589 1.4363592 0.0000000 C -0.8811915 2.0133126 0.0000000 C -0.7922275 3.4409053 0.0000000 C 0.4748735 4.0188928 0.0000000 N 1.6897724 3.4229374 0.0000000 N 0.2422898 5.3650391 0.0000000 C -1.1196961 5.5363613 0.0000000 N -1.7806879 4.3962812 0.0000000 N 2.7046701 1.3533161 0.0000000 H 2.6551620 0.3544770 0.0000000 H 3.5911246 1.8188331 0.0000000 H 0.4300601 0.4044282 0.0000000 O -1.8846384 1.3003960 0.0000000 H -1.5681188 6.5152131 0.0000000 H 0.9500064 6.0803260 0.0000000 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10169 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -18.9 |