15 Peptide ... Peptide (1.50)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 1.5) 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 3.043869307 -2.412940854 0.764802422 H 3.602094111 -3.322944090 0.558894419 H 2.115177449 -2.419470304 0.200477005 H 2.784650378 -2.389494155 1.821743422 C 3.811505249 -1.158528815 0.428565683 O 3.266318606 -0.057092010 0.371593292 N 5.138263462 -1.327342582 0.214817713 H 5.514584762 -2.254588278 0.291575039 C 6.025501646 -0.220876609 -0.074130822 H 5.411309266 0.669933167 -0.153954535 H 6.752916196 -0.081410877 0.723272485 H 6.550491939 -0.380858337 -1.013273158 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.42 |