11 MeNH2 ... Peptide (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:
19
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 2.183226868 2.695337025 -0.139228344 H 2.307845338 3.106513756 -1.138272676 H 2.689798244 3.336329577 0.578556176 H 1.116815112 2.668807498 0.079193085 C 2.695218559 1.277539344 -0.136934312 O 2.235238674 0.411802925 -0.876108925 N 3.681701528 1.004506998 0.755396396 H 4.081462549 1.759439773 1.280749150 C 4.270146867 -0.315083547 0.832895963 H 3.481970255 -1.056413694 0.739875367 H 4.991406649 -0.487078919 0.034351571 H 4.764800380 -0.430951736 1.792835491 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.36 |