11 MeNH2 ... Peptide (1.00)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 1.0) 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 2.293878677 2.687470330 -0.154397997 H 2.418497147 3.098647061 -1.153442329 H 2.800450053 3.328462882 0.563386523 H 1.227466921 2.660940803 0.064023432 C 2.805870368 1.269672649 -0.152103965 O 2.345890483 0.403936230 -0.891278578 N 3.792353337 0.996640303 0.740226743 H 4.192114358 1.751573078 1.265579497 C 4.380798676 -0.322950242 0.817726310 H 3.592622064 -1.064280389 0.724705714 H 5.102058458 -0.494945614 0.019181918 H 4.875452189 -0.438818431 1.777665838 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.41 |