04 Water ... Peptide (1.05)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 1.05) Tags: h-bond Structure:
15
O -0.392018453 -0.384718737 0.076071325 H -0.911460851 0.413812040 0.177648774 H 0.524903820 -0.068484694 0.090511364 C 2.335581096 -2.230773582 -0.232670435 H 2.985543939 -3.091885459 -0.365585822 H 1.654605126 -2.153301523 -1.076535710 H 1.722564198 -2.369569569 0.654337928 C 3.090313174 -0.932760705 -0.100076928 O 2.513597727 0.142534151 0.056511814 N 4.440946297 -1.030263389 -0.164694897 H 4.841897925 -1.940797368 -0.294209995 C 5.309188409 0.121707071 -0.055251815 H 4.672694279 0.990007514 0.079532792 H 5.974777916 0.030251873 0.800841066 H 5.903654132 0.251127560 -0.957511002 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.84 |