07 MeOH ... 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:
18
O -0.208777390 -0.216870672 -1.032405966 H 0.711125931 -0.386891753 -0.773962396 C -1.022173368 -0.741171136 -0.005454186 H -2.057491187 -0.538707333 -0.268597254 H -0.907743364 -1.821826321 0.108537104 H -0.824631107 -0.275494719 0.964645466 C 1.997831175 1.903435905 0.440701560 H 2.504224804 2.864884988 0.405831203 H 1.587287052 1.757300030 1.438578200 H 1.168183373 1.893922631 -0.260803973 C 2.913461558 0.748497086 0.124785348 O 2.489266765 -0.371413707 -0.160296190 N 4.239598473 1.010221364 0.183984712 H 4.537610922 1.920649497 0.481671901 C 5.222004507 -0.029889943 -0.038759109 H 4.865447319 -0.680827265 -0.830936068 H 6.162373745 0.423633893 -0.337272809 H 5.381514620 -0.634416845 0.853316427 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.22 |