15 Peptide ... Peptide (2.00)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 2.0) 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 4.199092630 -2.483542197 0.855188181 H 4.757317434 -3.393545433 0.649280178 H 3.270400772 -2.490071647 0.290862764 H 3.939873701 -2.460095498 1.912129181 C 4.966728572 -1.229130158 0.518951442 O 4.421541929 -0.127693353 0.461979051 N 6.293486785 -1.397943925 0.305203472 H 6.669808085 -2.325189621 0.381960798 C 7.180724969 -0.291477952 0.016254937 H 6.566532589 0.599331824 -0.063568776 H 7.908139519 -0.152012220 0.813658244 H 7.705715262 -0.451459680 -0.922887399 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.77 |