64 Peptide ... Ethene (2.00)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 2.0) 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 0.406740034 0.490038321 6.768440117 H 0.401858470 1.232212128 7.554322688 H -0.241792719 0.657806960 5.919756553 C 1.175250338 -0.596923608 6.838249730 H 1.820555303 -0.768749249 7.688377594 H 1.170138351 -1.332123734 6.045940451 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.19 |