E49-K6(1BRF)amino acid pairFrom 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: crystal structure of the hyperthermophilic rubredo (hydrogens optimized by the DFT (B3lyp/6-31G**), aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation to) Tags: Complex, JSCH-2005, amino acid pair Structure:
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N 12.4570000 9.2220000 -1.3530000 C 12.6210000 10.1830000 -2.4330000 H 13.2911750 8.6684570 -1.1928960 H 11.6819350 8.5850260 -1.5103410 C 11.9400000 11.5180000 -2.1150000 C 12.0730000 9.5970000 -3.7790000 H 13.6836700 10.4185330 -2.5569720 O 12.2290000 12.5380000 -2.7610000 H 11.2080930 11.5278860 -1.2830450 C 12.9810000 8.4870000 -4.2980000 H 11.0524930 9.2556380 -3.5618670 H 11.9960430 10.4022040 -4.5226720 C 12.5050000 7.8650000 -5.5820000 H 13.9863860 8.8852810 -4.4722990 H 13.0960830 7.7155820 -3.5224750 C 11.0480000 7.4400000 -5.5080000 H 12.5592820 8.6675990 -6.3423010 H 13.1641870 7.1039560 -5.9652740 H 10.9462370 6.3901070 -5.2120750 N 10.3470000 7.5580000 -6.8150000 H 9.3880900 7.1952770 -6.7957950 H 10.8871360 7.0158370 -7.5210860 H 10.3254450 8.5297270 -7.1459910 H 10.4623590 8.0402780 -4.8146690 H 13.1842700 5.5635010 -5.3145780 C 13.9790000 5.0330000 -5.8500000 H 13.4936910 4.1006950 -6.1795160 C 15.0940000 4.6840000 -4.8780000 C 14.4600000 5.7200000 -7.1140000 C 14.8030000 3.8190000 -3.7530000 H 15.5567440 5.6184980 -4.5255100 H 15.8907030 4.2338600 -5.4917990 O 15.5020000 6.4310000 -7.0960000 O 13.7940000 5.5570000 -8.1620000 N 13.8850000 4.3670000 -2.7480000 C 16.0370000 3.2860000 -3.0810000 H 14.2979590 2.9191510 -4.1580930 H 13.2154750 4.9733260 -3.2187380 H 14.4357560 4.9627210 -2.1274960 O 16.5760000 3.9330000 -2.1570000 H 16.4958810 2.3604220 -3.4745740 save structure as file.. Reference: J. Řezáč, K. Berka, D. Hořínek, P. Hobza, J. Vondrášek; Collect Czech Chem Commun 2008, 73 (6-7), 921-931 |
| method | counterpoise corrected | remark | value |
| MP2/CBS | no | -74.24 |