15 Peptide ... Peptide (1.05)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 1.05) Tags: h-bond Structure:
24
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 2.162006174 -2.359045888 0.695804622 H 2.720230978 -3.269049124 0.489896619 H 1.233314316 -2.365575338 0.131479205 H 1.902787245 -2.335599189 1.752745622 C 2.929642116 -1.104633849 0.359567883 O 2.384455473 -0.003197044 0.302595492 N 4.256400329 -1.273447616 0.145819913 H 4.632721629 -2.200693312 0.222577239 C 5.143638513 -0.166981643 -0.143128622 H 4.529446133 0.723828133 -0.222952335 H 5.871053063 -0.027515911 0.654274685 H 5.668628806 -0.326963371 -1.082270958 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -8.45 |