34 Pentane ... Pentane (0.95)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 0.95) 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 2.533557721 0.297639753 4.384569859 H 2.568142208 0.897446451 3.475244311 H 2.564061032 0.980846330 5.233314680 H 3.434238412 -0.313857553 4.414778799 C 1.271731519 -0.554247518 4.423874111 H 1.266287809 -1.163975231 5.330371071 H 1.270601007 -1.253601262 3.584293049 C -0.000043471 0.281851582 4.378257671 H -0.000198398 0.984161560 5.217242145 H 0.000033425 0.890628001 3.469188036 C -1.271804310 -0.554290397 4.423529209 H -1.266422070 -1.164399846 5.329779312 H -1.270697970 -1.253313289 3.583665556 C -2.533523540 0.297755912 4.384551503 H -2.567716842 0.898289580 3.475674745 H -3.434325516 -0.313542443 4.414064685 H -2.564063074 0.980342152 5.233812893 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.62 |