CC 9Stack, “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 -1.9181960 0.9215090 3.3000000 N -0.6306310 1.5141310 3.3000000 C 0.5252510 0.8082010 3.3000000 C 0.4858600 -0.5568310 3.3000000 C -0.8276350 -1.1455600 3.3000000 N -1.9526960 -0.4540270 3.3000000 O -2.9020460 1.6508420 3.3000000 N -0.9403570 -2.5018840 3.3000000 H -0.6306240 2.5309320 3.3000000 H 1.4533460 1.3813360 3.3000000 H 1.3977890 -1.1506030 3.3000000 H -0.1315410 -3.1052900 3.3000000 H -1.8696630 -2.9040660 3.3000000 save structure as file.. Reference: P. Jurečka, J.Šponer, P. Hobza; J Phys Chem B 2004, 108, 5466–5479 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -9.11 |