46 Peptide ... Pentane (1.25)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 1.25) 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 2.718348055 0.503119793 5.529053802 H 2.835187339 1.257535688 4.750308978 H 2.632237684 1.028006116 6.480709859 H 3.630439497 -0.091122115 5.555861811 C 1.490075830 -0.360267718 5.271502252 H 1.395506477 -1.105721720 6.064553087 H 1.606495960 -0.913732046 4.337658449 C 0.207537984 0.458346230 5.206200901 H 0.095967665 1.036081113 6.129284545 H 0.286772132 1.191161138 4.396548248 C -1.036818305 -0.391989004 4.989321003 H -1.127620270 -1.106475491 5.810738228 H -0.909011299 -0.980926734 4.079106550 C -2.303656800 0.448302502 4.899206277 H -2.236743564 1.155353484 4.071437044 H -3.188999017 -0.167714989 4.745373370 H -2.454012843 1.024513592 5.812425871 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.63 |