15 Peptide ... Peptide (0.90)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 0.9) 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 1.868051797 -2.341080899 0.672805355 H 2.426276601 -3.251084135 0.466897352 H 0.939359939 -2.347610349 0.108479938 H 1.608832868 -2.317634200 1.729746355 C 2.635687739 -1.086668860 0.336568616 O 2.090501096 0.014767945 0.279596225 N 3.962445952 -1.255482627 0.122820646 H 4.338767252 -2.182728323 0.199577972 C 4.849684136 -0.149016654 -0.166127889 H 4.235491756 0.741793122 -0.245951602 H 5.577098686 -0.009550922 0.631275418 H 5.374674429 -0.308998382 -1.105270225 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.02 |