CC 2Stack, “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:
26
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 1.2571480 0.3344260 3.3000000 N 1.1265920 -1.0769480 3.3000000 C -0.0627020 -1.7250070 3.3000000 C -1.2251600 -1.0083780 3.3000000 C -1.0782670 0.4235070 3.3000000 N 0.0831490 1.0520730 3.3000000 O 2.3806940 0.8218000 3.3000000 N -2.1965170 1.1992900 3.3000000 H 2.0071630 -1.5853550 3.3000000 H -0.0304010 -2.8153280 3.3000000 H -2.1953460 -1.5012440 3.3000000 H -3.1234900 0.8005370 3.3000000 H -2.0801630 2.2051830 3.3000000 save structure as file.. Reference: P. Jurečka, J.Šponer, P. Hobza; J Phys Chem B 2004, 108, 5466–5472 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -3.85 |