CC 3Stack, “face to back”, twistFrom 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: artificial geometries, monomers MP2/6-31G** (aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at MP2 level to CBS, CCSD(T) correction in 6-31G*() Tags: Complex, JSCH-2005, stack Structure:
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C 0.9181960 -0.9215090 0.0000000 N -0.3693690 -1.5141310 0.0000000 C -1.5252510 -0.8082010 0.0000000 C -1.4858600 0.5568310 0.0000000 C -0.1723650 1.1455600 0.0000000 N 0.9526960 0.4540270 0.0000000 O 1.9020460 -1.6508420 0.0000000 N -0.0596430 2.5018840 0.0000000 H -0.3693760 -2.5309310 0.0000000 H -2.4533460 -1.3813360 0.0000000 H -2.3977890 1.1506030 0.0000000 H -0.8684590 3.1052900 0.0000000 H 0.8696630 2.9040660 0.0000000 C 0.3389520 1.2559350 3.3000000 N 1.4959600 0.4371830 3.3000000 C 1.4625490 -0.9168050 3.3000000 C 0.2607010 -1.5652080 3.3000000 C -0.9059010 -0.7220530 3.3000000 N -0.8695470 0.5980460 3.3000000 O 0.4786470 2.4726420 3.3000000 N -2.1368730 -1.3025950 3.3000000 H 2.3765390 0.9455770 3.3000000 H 2.4229450 -1.4339920 3.3000000 H 0.2024430 -2.6518470 3.3000000 H -2.2550290 -2.3047530 3.3000000 H -2.9498260 -0.6988840 3.3000000 save structure as file.. Reference: P. Jurečka, J.Šponer, P. Hobza; J Phys Chem B 2004, 108, 5466–5473 |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | no | -8.88 |