13 Peptide ... MeOH (1.25)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 1.25) Tags: h-bond Structure:
18
C -0.849316722 -0.339498757 2.491716638 H 0.184343962 -0.011047317 2.416185420 H -0.882497908 -1.342051398 2.912703097 H -1.390802629 0.316878284 3.168428969 C -1.564031922 -0.353323105 1.159475446 O -2.749526378 -0.651537758 1.056760868 N -0.801653517 -0.027354614 0.088341667 H 0.161187556 0.240360347 0.218713639 C -1.385349861 -0.002351490 -1.234136826 H -1.891617202 -0.942801228 -1.440096314 H -2.119972302 0.796211805 -1.330879524 H -0.594645935 0.149570655 -1.963127724 O 2.662120788 0.255115023 0.516167317 H 3.382975596 0.882414647 0.606582129 C 3.181204948 -1.050250631 0.750049107 H 2.348633445 -1.739038321 0.644472538 H 3.947343707 -1.319243378 0.023168333 H 3.589301991 -1.151699829 1.755683597 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.6 |