34 Pentane ... Pentane (1.00)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 1.0) 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 2.533557241 0.294631706 4.532225293 H 2.568141728 0.894438404 3.622899745 H 2.564060552 0.977838283 5.380970114 H 3.434237932 -0.316865600 4.562434233 C 1.271731039 -0.557255565 4.571529545 H 1.266287329 -1.166983278 5.478026505 H 1.270600527 -1.256609309 3.731948483 C -0.000043951 0.278843535 4.525913105 H -0.000198878 0.981153513 5.364897579 H 0.000032945 0.887619954 3.616843470 C -1.271804790 -0.557298444 4.571184643 H -1.266422550 -1.167407893 5.477434746 H -1.270698450 -1.256321336 3.731320990 C -2.533524020 0.294747865 4.532206937 H -2.567717322 0.895281533 3.623330179 H -3.434325996 -0.316550490 4.561720119 H -2.564063554 0.977334105 5.381468327 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.77 |