64 Peptide ... Ethene (0.95)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 0.95) Tags: mixed Structure:
18
C 1.629714821 0.503012521 0.270111893 H 1.641573379 1.459237915 -0.248082857 H 2.315319189 -0.183554704 -0.217586349 H 1.969745637 0.649360241 1.293981048 C 0.261827758 -0.132861222 0.314562207 O 0.099252655 -1.309616022 0.611839952 N -0.773502253 0.702512143 0.022075900 H -0.569011376 1.666556766 -0.165814339 C -2.150012139 0.265968653 0.095053281 H -2.144737613 -0.819407453 0.100912103 H -2.640543180 0.615820352 1.003604421 H -2.707743935 0.620751103 -0.768260569 C -0.058297861 0.518771993 3.693281548 H -0.063179425 1.260945800 4.479164119 H -0.706830614 0.686540632 2.844597984 C 0.710212443 -0.568189936 3.763091161 H 1.355517408 -0.740015577 4.613219025 H 0.705100456 -1.303390062 2.970781882 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.95 |