13 Peptide ... MeOH (0.90)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 0.9) 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 1.961887287 0.250983878 0.432883594 H 2.682742095 0.878283502 0.523298406 C 2.480971447 -1.054381776 0.666765384 H 1.648399944 -1.743169466 0.561188815 H 3.247110206 -1.323374523 -0.060115390 H 2.889068490 -1.155830974 1.672399874 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.67 |