Indole benzene complex stackMP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in cc-pVDZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ Tags: Complex,S22, S26,stack,dispersion bonded Structure:
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C -0.0210742 1.5318615 -1.3639345 C -1.2746794 0.9741030 -1.6074097 C -1.3783055 -0.2256981 -2.3084154 C -0.2289426 -0.8664053 -2.7687944 C 1.0247882 -0.3035171 -2.5312410 C 1.1289996 0.8966787 -1.8299830 H 0.0600740 2.4565627 -0.8093957 H -2.1651002 1.4654521 -1.2405676 H -2.3509735 -0.6616122 -2.4926698 H -0.3103419 -1.7955762 -3.3172704 H 1.9165847 -0.7940845 -2.8993942 H 2.1000347 1.3326757 -1.6400420 H -2.9417647 0.8953834 2.2239054 C -2.0220674 0.4258540 1.9013549 C -0.8149418 1.0740453 2.1066982 H -0.7851529 2.0443812 2.5856086 C 0.3704286 0.4492852 1.6847458 C 1.7508619 0.8038935 1.7194004 H 2.1870108 1.6998281 2.1275903 C 2.4451359 -0.2310742 1.1353313 N 1.5646462 -1.2137812 0.7555384 C 0.2861214 -0.8269486 1.0618752 C -0.9284667 -1.4853121 0.8606937 H -0.9729200 -2.4554847 0.3834013 C -2.0792848 -0.8417668 1.2876443 H -3.0389974 -1.3203846 1.1468400 H 1.8075741 -2.0366963 0.2333038 H 3.5028794 -0.3485344 0.9695233 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -8.12 | |
| CCSD(T)/CBS | yes | -5.22 |