C...C H+H-bonded, 3 h-bond, planar, chargedFrom 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-pVTZ to aug-cc-pVQZ Helgaker extrapolation at ) Tags: Complex, JSCH-2005 Structure:
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C -0.0546262 -0.0000666 -0.0449366 N -0.0199900 -0.0000391 1.3370041 C 1.1383570 0.0000076 2.0419758 C 2.3258577 0.0000418 1.3914589 C 2.2850892 0.0000244 -0.0362838 N 1.1291861 -0.0000259 -0.7116098 O -1.1572546 -0.0001260 -0.6121938 N 3.4163218 0.0000650 -0.7389180 H -0.9156158 -0.0000626 1.8021973 H 1.0513420 0.0000150 3.1177694 H 3.2570460 0.0000679 1.9330954 H 4.3021685 0.0000746 -0.2670886 H 3.3885124 0.0000089 -1.7541744 N 0.8209043 0.0000137 -3.4723115 C -0.4088139 0.0000345 -4.0385840 C -0.4948596 0.0000126 -5.4617196 C 0.6604919 -0.0000154 -6.1675372 N 1.8676936 -0.0000144 -5.5424117 C 2.0133448 -0.0000297 -4.1696950 O 3.1022731 -0.0000760 -3.6244111 N -1.4596996 0.0000728 -3.2533202 H 2.7287536 -0.0000519 -6.0699661 H 0.6811915 -0.0000377 -7.2470448 H -1.4500232 0.0000004 -5.9585035 H -2.3755461 0.0000545 -3.6707993 H -1.3585129 0.0000190 -2.2095314 H 0.9279995 0.0000010 -2.4136765 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10154 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -51.4 |