A...difluorotoluene WCH-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, H-bond, Watson-Crick Structure:
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N -5.1985541 0.4936739 0.0318901 C -5.3820983 -0.8616291 0.0378780 H -6.3663575 -1.2989623 0.0563254 N -4.2515351 -1.5472672 0.0187374 C -3.2863426 -0.5669089 -0.0011454 C -1.8812597 -0.6327273 -0.0265724 N -1.2256807 -1.8085660 -0.0449899 H -1.7524474 -2.6605390 0.0028082 H -0.2208316 -1.8257421 -0.0311968 N -1.1915263 0.5144581 -0.0390690 C -1.8701238 1.6793288 -0.0286861 H -1.2534253 2.5689235 -0.0396068 N -3.1871042 1.8787826 -0.0064054 C -3.8427150 0.7125075 0.0068719 H -5.9109500 1.2044355 0.0439248 C 4.4082682 1.3958429 0.0182886 C 4.9187035 0.0992764 0.0212789 H 5.9905108 -0.0483384 0.0314539 C 4.0880886 -1.0223564 0.0114675 C 4.6130388 -2.4267390 0.0143734 H 4.2620014 -2.9754574 0.8873371 H 4.2783956 -2.9729351 -0.8665709 H 5.7002762 -2.4237810 0.0245680 C 2.7198280 -0.7726204 -0.0014366 F 1.8841246 -1.8434019 -0.0116101 C 2.1541812 0.4899806 -0.0052011 H 1.0780578 0.6238951 -0.0168588 C 3.0326742 1.5626996 0.0050555 F 2.5236686 2.8066583 0.0017348 H 5.0549009 2.2603064 0.0258240 save structure as file.. Reference: J. Šponer, P. Jurečka, P. Hobza; J Am Chem Soc 2004, 126, 10142–10161 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -5.2 |