46 Peptide ... Pentane (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: 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 2.664911170 0.465717102 4.903081073 H 2.781750454 1.220132997 4.124336249 H 2.578800799 0.990603425 5.854737130 H 3.577002612 -0.128524806 4.929889082 C 1.436638945 -0.397670409 4.645529523 H 1.342069592 -1.143124411 5.438580358 H 1.553059075 -0.951134737 3.711685720 C 0.154101099 0.420943539 4.580228172 H 0.042530780 0.998678422 5.503311816 H 0.233335247 1.153758447 3.770575519 C -1.090255190 -0.429391695 4.363348274 H -1.181057155 -1.143878182 5.184765499 H -0.962448184 -1.018329425 3.453133821 C -2.357093685 0.410899811 4.273233548 H -2.290180449 1.117950793 3.445464315 H -3.242435902 -0.205117680 4.119400641 H -2.507449728 0.987110901 5.186453142 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.24 |