15 Peptide ... Peptide (1.25)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.25) Tags: h-bond Structure:
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C -0.701502936 -0.290627698 2.406884396 H -1.183295956 0.395647770 3.098874220 H 0.349561571 -0.030321572 2.307833035 H -0.794056854 -1.291605451 2.824039291 C -1.448546246 -0.244876636 1.091815299 O -2.660450004 -0.428479088 1.034345768 N -0.670056563 0.005916557 0.009776912 H 0.326675319 0.122563958 0.141592839 C -1.227054574 0.089793737 -1.319967541 H -2.292024256 -0.106501186 -1.240877562 H -1.077801692 1.079940300 -1.748543540 H -0.776628489 -0.647999190 -1.983372734 C 2.553945345 -2.382999206 0.726470311 H 3.112170149 -3.293002442 0.520562308 H 1.625253487 -2.389528656 0.162144894 H 2.294726416 -2.359552507 1.783411311 C 3.321581287 -1.128587167 0.390233572 O 2.776394644 -0.027150362 0.333261181 N 4.648339500 -1.297400934 0.176485602 H 5.024660800 -2.224646630 0.253242928 C 5.535577684 -0.190934961 -0.112462933 H 4.921385304 0.699874815 -0.192286646 H 6.262992234 -0.051469229 0.684940374 H 6.060567977 -0.350916689 -1.051605269 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.66 |