CC 12Stack, “face to back”, antiparallel displacementFrom 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 1.0818040 -1.0784910 3.3000000 N 2.3693690 -0.4858690 3.3000000 C 3.5252510 -1.1917990 3.3000000 C 3.4858600 -2.5568310 3.3000000 C 2.1723650 -3.1455600 3.3000000 N 1.0473050 -2.4540270 3.3000000 O 0.0979540 -0.3491580 3.3000000 N 2.0596430 -4.5018840 3.3000000 H 2.3693760 0.5309310 3.3000000 H 4.4533460 -0.6186640 3.3000000 H 4.3977890 -3.1506030 3.3000000 H 2.8684590 -5.1052900 3.3000000 H 1.1303370 -4.9040660 3.3000000 save structure as file.. Reference: P. Jurečka, J.Šponer, P. Hobza; J Phys Chem B 2004, 108, 5466–5482 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -7.43 |