A...CH-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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C -1.2382495 0.0003068 3.2761967 N -0.8377699 -0.0002822 4.6262520 C 0.4580599 -0.0008039 5.0168008 C 1.4462017 -0.0007290 4.0905459 C 1.0380467 -0.0000946 2.7139311 N -0.2347225 0.0003919 2.3461594 O -2.4294469 0.0006718 3.0053097 N 1.9638405 0.0000201 1.7458948 H -1.5882710 -0.0003035 5.2983303 H 0.6465072 -0.0012211 6.0804324 H 2.4837567 -0.0011342 4.3810193 H 2.9358093 -0.0004389 1.9899669 H 1.6736506 0.0004167 0.7589718 N -1.1590741 0.0004019 -0.4138632 C -0.2319446 0.0003452 -1.3716397 N 1.0782989 0.0006222 -1.0483779 C 1.9971055 0.0005759 -2.0347184 N 1.8153528 0.0002525 -3.3521684 C 0.5065246 -0.0000627 -3.6438316 C -0.5584383 -0.0000492 -2.7449616 N -1.7730910 -0.0004726 -3.3901944 C -1.4412382 -0.0006880 -4.6700413 N -0.0894486 -0.0004698 -4.8806889 H 3.0276349 0.0008204 -1.7005582 H -2.1424713 -0.0010329 -5.4876572 H 0.3894075 -0.0006068 -5.7657319 H -0.8924030 0.0005975 0.5753416 H -2.1264189 0.0000818 -0.6840313 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10164 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -17.6 |