46 Peptide ... Pentane (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: 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 2.675652208 0.473235199 5.028904212 H 2.792491492 1.227651094 4.250159388 H 2.589541837 0.998121522 5.980560269 H 3.587743650 -0.121006709 5.055712221 C 1.447379983 -0.390152312 4.771352662 H 1.352810630 -1.135606314 5.564403497 H 1.563800113 -0.943616640 3.837508859 C 0.164842137 0.428461636 4.706051311 H 0.053271818 1.006196519 5.629134955 H 0.244076285 1.161276544 3.896398658 C -1.079514152 -0.421873598 4.489171413 H -1.170316117 -1.136360085 5.310588638 H -0.951707146 -1.010811328 3.578956960 C -2.346352647 0.418417908 4.399056687 H -2.279439411 1.125468890 3.571287454 H -3.231694864 -0.197599583 4.245223780 H -2.496708690 0.994628998 5.312276281 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.05 |