15 Peptide ... Peptide (1.00)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 1.0) 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 2.063921871 -2.353051477 0.688130414 H 2.622146675 -3.263054713 0.482222411 H 1.135230013 -2.359580927 0.123804997 H 1.804702942 -2.329604778 1.745071414 C 2.831557813 -1.098639438 0.351893675 O 2.286371170 0.002797367 0.294921284 N 4.158316026 -1.267453205 0.138145705 H 4.534637326 -2.194698901 0.214903031 C 5.045554210 -0.160987232 -0.150802830 H 4.431361830 0.729822544 -0.230626543 H 5.772968760 -0.021521500 0.646600477 H 5.570544503 -0.320968960 -1.089945166 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.62 |