46 Peptide ... Pentane (0.90)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 0.9) Tags: dispersion Structure:
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C 1.372190931 1.012477363 0.970824683 H 0.952176233 2.014049548 1.033117247 H 1.947421697 0.926515596 0.050717756 H 2.051702084 0.851825168 1.802952467 C 0.326737060 -0.077647271 0.988198764 O 0.618821276 -1.252481304 1.171281257 N -0.950028843 0.344886797 0.773914914 H -1.104671561 1.322025495 0.606112159 C -2.059854399 -0.577368949 0.680153489 H -1.669356016 -1.566796005 0.897184251 H -2.834591759 -0.331380325 1.403661394 H -2.490970503 -0.578924829 -0.319939259 C 2.643355214 0.450629195 4.650569338 H 2.760194498 1.205045090 3.871824514 H 2.557244843 0.975515518 5.602225395 H 3.555446656 -0.143612713 4.677377347 C 1.415082989 -0.412758316 4.393017788 H 1.320513636 -1.158212318 5.186068623 H 1.531503119 -0.966222644 3.459173985 C 0.132545143 0.405855632 4.327716437 H 0.020974824 0.983590515 5.250800081 H 0.211779291 1.138670540 3.518063784 C -1.111811146 -0.444479602 4.110836539 H -1.202613111 -1.158966089 4.932253764 H -0.984004140 -1.033417332 3.200622086 C -2.378649641 0.395811904 4.020721813 H -2.311736405 1.102862886 3.192952580 H -3.263991858 -0.220205587 3.866888906 H -2.529005684 0.972022994 4.933941407 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.75 |