GAstStackFrom 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, base pairs optimized at HF/ (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:
31
O 0.2392880 -2.6920580 0.0000000 C 0.2392880 -1.4664580 0.0000000 N 1.4831650 -0.7585710 0.0000000 C 1.6585390 0.6049980 0.0000000 N 0.6694090 1.4698420 0.0000000 C -0.5424070 0.8439620 0.0000000 C -0.8433090 -0.5171750 0.0000000 N -2.2044110 -0.7367500 0.0000000 C -2.7203200 0.4816220 0.0000000 N -1.7621040 1.4687250 0.0000000 N 2.9429720 1.0619620 0.0000000 H 2.2894380 -1.3782550 0.0000000 H -3.7780480 0.7114090 0.0000000 H -1.9055140 2.4718250 0.0000000 H 3.0816010 2.0608890 0.0000000 H 3.7442410 0.4525250 0.0000000 N -2.9334410 0.9976940 -3.3000000 C -2.6871670 2.3136480 -3.3000000 N -1.4981170 2.9579650 -3.3000000 C -0.3762570 2.2200360 -3.3000000 C -0.4850590 0.8141390 -3.3000000 C -1.7849120 0.3001090 -3.3000000 N -1.6089980 -1.0667170 -3.3000000 C -0.2563330 -1.2956460 -3.3000000 N 0.4682790 -0.1850240 -3.3000000 N 0.8245940 2.8427340 -3.3000000 H -3.5615660 2.9610820 -3.3000000 H 0.1515920 -2.2987750 -3.3000000 H -2.3504750 -1.7573600 -3.3000000 H 0.8552610 3.8515680 -3.3000000 H 1.6771880 2.3031370 -3.3000000 save structure as file.. Reference: J. Šponer, P. Jurečka, I. Marchan, F. J. Luque, M. Orozco, P. Hobza Chem Eur J 2006, 12 (10), 2854-2862 |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | no | -11.38 |