46 Peptide ... Pentane (1.50)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 1.5) 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 2.778747137 0.545395614 6.236583403 H 2.895586421 1.299811509 5.457838579 H 2.692636766 1.070281937 7.188239460 H 3.690838579 -0.048846294 6.263391412 C 1.550474912 -0.317991897 5.979031853 H 1.455905559 -1.063445899 6.772082688 H 1.666895042 -0.871456225 5.045188050 C 0.267937066 0.500622051 5.913730502 H 0.156366747 1.078356934 6.836814146 H 0.347171214 1.233436959 5.104077849 C -0.976419223 -0.349713183 5.696850604 H -1.067221188 -1.064199670 6.518267829 H -0.848612217 -0.938650913 4.786636151 C -2.243257718 0.490578323 5.606735878 H -2.176344482 1.197629305 4.778966645 H -3.128599935 -0.125439168 5.452902971 H -2.393613761 1.066789413 6.519955472 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.19 |