13 Peptide ... MeOH (1.50)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 1.5) 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 3.162287575 0.258065841 0.575655690 H 3.883142383 0.885365465 0.666070502 C 3.681371735 -1.047299813 0.809537480 H 2.848800232 -1.736087503 0.703960911 H 4.447510494 -1.316292560 0.082656706 H 4.089468778 -1.148749011 1.815171970 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.95 |