11 MeNH2 ... Peptide (2.00)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 2.0) Tags: h-bond Structure:
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N -0.569708236 0.814372455 0.101097747 H 0.130877738 0.561410651 -0.587614553 H -1.461252150 0.526914799 -0.280429961 C -0.305514367 0.065710301 1.328791732 H -1.057149479 0.314270169 2.075959401 H -0.288023528 -1.022292484 1.214846260 H 0.660457725 0.368509129 1.730242243 C 5.255024744 2.476950204 -0.560352110 H 5.379643214 2.888126935 -1.559396442 H 5.761596120 3.117942756 0.157432410 H 4.188612988 2.450420677 -0.341930681 C 5.767016435 1.059152523 -0.558058078 O 5.307036550 0.193416104 -1.297232691 N 6.753499404 0.786120177 0.334272630 H 7.153260425 1.541052952 0.859625384 C 7.341944743 -0.533470368 0.411772197 H 6.553768131 -1.274800515 0.318751601 H 8.063204525 -0.705465740 -0.386772195 H 7.836598256 -0.649338557 1.371711725 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.46 |