G...G H-bondH-bonded, 2 h-bond, only one amino group is nonplanarFrom 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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O 1.7709955 2.3306811 0.0000007 C 0.5807567 2.6278573 -0.0000017 N -0.3963320 1.6134139 0.0000053 C -1.7496702 1.7814670 -0.0000008 N -2.3431748 2.9556940 0.0000044 C -1.4426427 3.9663046 -0.0000011 C -0.0499495 3.9187042 0.0000001 N 0.4958359 5.1819761 -0.0000084 C -0.5511865 5.9829108 0.0000000 N -1.7428313 5.3021768 0.0000079 N -2.4981258 0.6511289 -0.0000042 H -0.0110714 0.6591960 -0.0000028 H -0.5111672 7.0591526 0.0000000 H -2.6703203 5.6919780 -0.0000047 H -3.4931951 0.7676564 0.0000001 H -2.1057181 -0.2785664 0.0000054 O -1.7956163 -2.4184989 0.0000035 C -0.6750612 -2.9133012 -0.0000022 N -0.5075308 -4.3172987 0.0000000 C 0.6872157 -4.9931784 0.0000035 N 1.8564548 -4.4063354 0.0000002 C 1.7518235 -3.0547138 -0.0000036 C 0.6020117 -2.2761182 0.0000000 N 0.9066335 -0.9422663 -0.0000018 C 2.2267133 -0.8962763 0.0000026 N 2.7793888 -2.1508756 0.0000002 N 0.6219231 -6.3495411 -0.0000038 H -1.3767427 -4.8336984 0.0000000 H 2.7978322 0.0182460 0.0000000 H 3.7606420 -2.3771663 -0.0000001 H 1.4878769 -6.8540474 0.0000006 H -0.2426849 -6.8513669 0.0000027 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10165 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -21.3 |