04 Water ... 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:
15
O -0.392018453 -0.384718737 0.076071325 H -0.911460851 0.413812040 0.177648774 H 0.524903820 -0.068484694 0.090511364 C 2.240786693 -2.240832146 -0.231049790 H 2.890749536 -3.101944023 -0.363965177 H 1.559810723 -2.163360087 -1.074915065 H 1.627769795 -2.379628133 0.655958573 C 2.995518771 -0.942819269 -0.098456283 O 2.418803324 0.132475587 0.058132459 N 4.346151894 -1.040321953 -0.163074252 H 4.747103522 -1.950855932 -0.292589350 C 5.214394006 0.111648507 -0.053631170 H 4.577899876 0.979948950 0.081153437 H 5.879983513 0.020193309 0.802461711 H 5.808859729 0.241068996 -0.955890357 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.08 |