46 Peptide ... Pentane (2.00)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 2.0) Tags: dispersion Structure:
29
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 2.897518541 0.628528644 7.627900653 H 3.014357825 1.382944539 6.849155829 H 2.811408170 1.153414967 8.579556710 H 3.809609983 0.034286736 7.654708662 C 1.669246316 -0.234858867 7.370349103 H 1.574676963 -0.980312869 8.163399938 H 1.785666446 -0.788323195 6.436505300 C 0.386708470 0.583755081 7.305047752 H 0.275138151 1.161489964 8.228131396 H 0.465942618 1.316569989 6.495395099 C -0.857647819 -0.266580153 7.088167854 H -0.948449784 -0.981066640 7.909585079 H -0.729840813 -0.855517883 6.177953401 C -2.124486314 0.573711353 6.998053128 H -2.057573078 1.280762335 6.170283895 H -3.009828531 -0.042306138 6.844220221 H -2.274842357 1.149922443 7.911272722 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.29 |