15 Peptide ... Peptide (0.95)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 0.95) 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 1.966036589 -2.347069229 0.680471778 H 2.524261393 -3.257072465 0.474563775 H 1.037344731 -2.353598679 0.116146361 H 1.706817660 -2.323622530 1.737412778 C 2.733672531 -1.092657190 0.344235039 O 2.188485888 0.008779615 0.287262648 N 4.060430744 -1.261470957 0.130487069 H 4.436752044 -2.188716653 0.207244395 C 4.947668928 -0.155004984 -0.158461466 H 4.333476548 0.735804792 -0.238285179 H 5.675083478 -0.015539252 0.638941841 H 5.472659221 -0.314986712 -1.097603802 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -8.53 |