E47-K6(1IU5)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 at) Tags: Complex, JSCH-2005, amino acid pair Structure:
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N 12.6250000 9.4660000 -1.3100000 C 12.8060000 10.5190000 -2.3080000 C 12.1370000 11.8370000 -1.9700000 O 12.4600000 12.8670000 -2.5580000 C 12.3220000 10.0380000 -3.6720000 C 13.0830000 8.8400000 -4.2100000 C 12.4930000 8.3370000 -5.5330000 C 10.9830000 8.0900000 -5.4500000 N 10.4010000 7.5260000 -6.7190000 H 11.6935800 9.0639740 -1.3376070 H 13.8792390 10.7509190 -2.3795920 H 11.2576980 9.7954830 -3.5611440 H 12.3870800 10.8805550 -4.3732380 H 14.1350090 9.0988920 -4.3787080 H 13.0628230 8.0389370 -3.4648740 H 12.6867260 9.0741190 -6.3274830 H 13.0000970 7.4079280 -5.8319430 H 10.7280170 7.3852080 -4.6586900 H 10.4053380 8.9965780 -5.2640390 H 9.3698250 7.4813860 -6.6110580 H 10.6005290 8.1256710 -7.5276950 H 10.7467500 6.5842510 -6.9314310 H 12.8114110 9.8081450 -0.3701960 H 11.3564730 11.8289710 -1.1778840 N 7.9110000 5.2720000 -2.4870000 C 8.7390000 6.4630000 -2.6720000 C 10.1920000 6.3560000 -2.2210000 O 10.8920000 7.3720000 -2.1350000 C 8.0680000 7.6630000 -2.0000000 C 6.6300000 7.8590000 -2.4560000 C 6.5110000 7.8880000 -3.9670000 O 6.9690000 8.8640000 -4.5910000 O 5.9750000 6.9160000 -4.5380000 H 8.3438090 4.4668980 -2.9434140 H 8.8216980 6.7405620 -3.7496960 H 8.1139450 7.5226580 -0.9116560 H 8.6486720 8.5567790 -2.2474750 H 5.9865080 7.0762400 -2.0418410 H 6.2820750 8.8161500 -2.0445670 H 7.0493530 5.4516270 -3.0162610 H 10.6126460 5.3582140 -1.9731160 save structure as file.. Reference: J. Řezáč, K. Berka, D. Hořínek, P. Hobza, J. Vondrášek; Collect Czech Chem Commun 2008, 73 (6-7), 921-936 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -80.73 |