64 Peptide ... Ethene (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: 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 -0.019786664 0.516392471 3.947944740 H -0.024668228 1.258566278 4.733827311 H -0.668319417 0.684161110 3.099261176 C 0.748723640 -0.570569458 4.017754353 H 1.394028605 -0.742395099 4.867882217 H 0.743611653 -1.305769584 3.225445074 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.85 |