13 Peptide ... MeOH (0.95)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 0.95) 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 2.061920644 0.251574041 0.444781269 H 2.782775452 0.878873665 0.535196081 C 2.581004804 -1.053791613 0.678663059 H 1.748433301 -1.742579303 0.573086490 H 3.347143563 -1.322784360 -0.048217715 H 2.989101847 -1.155240811 1.684297549 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -6.11 |