34 Pentane ... 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 -2.533308650 -0.294879067 0.713148758 H -2.563626820 -0.977081809 -0.136422641 H -2.566978352 -0.895875900 1.621731768 H -3.434426110 0.315957131 0.684104472 C -1.271884866 0.557655468 0.674354677 H -1.271026303 1.256565714 1.514319405 H -1.266632549 1.167895814 -0.231826531 C -0.000135043 -0.278418218 0.719603148 H -0.000159375 -0.887229516 1.628637086 H -0.000365425 -0.980714184 -0.119404392 C 1.271894760 0.557382187 0.674061079 H 1.270971755 1.256633312 1.513705410 H 1.266636490 1.167182502 -0.232386925 C 2.533403758 -0.294941760 0.713280149 H 2.563919186 -0.977774101 -0.135778362 H 3.434309555 0.316254316 0.683599450 H 2.567558205 -0.895208868 1.622328649 C 2.533552764 0.266558941 5.910227712 H 2.568137251 0.866365639 5.000902164 H 2.564056075 0.949765518 6.758972533 H 3.434233455 -0.344938365 5.940436652 C 1.271726562 -0.585328330 5.949531964 H 1.266282852 -1.195056043 6.856028924 H 1.270596050 -1.284682074 5.109950902 C -0.000048428 0.250770770 5.903915524 H -0.000203355 0.953080748 6.742899998 H 0.000028468 0.859547189 4.994845889 C -1.271809267 -0.585371209 5.949187062 H -1.266427027 -1.195480658 6.855437165 H -1.270702927 -1.284394101 5.109323409 C -2.533528497 0.266675100 5.910209356 H -2.567721799 0.867208768 5.001332598 H -3.434330473 -0.344623255 5.939722538 H -2.564068031 0.949261340 6.759470746 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.05 |