34 Pentane ... Pentane (1.10)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 1.1) 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 2.533556307 0.288772640 4.819828122 H 2.568140794 0.888579338 3.910502574 H 2.564059618 0.971979217 5.668572943 H 3.434236998 -0.322724666 4.850037062 C 1.271730105 -0.563114631 4.859132374 H 1.266286395 -1.172842344 5.765629334 H 1.270599593 -1.262468375 4.019551312 C -0.000044885 0.272984469 4.813515934 H -0.000199812 0.975294447 5.652500408 H 0.000032011 0.881760888 3.904446299 C -1.271805724 -0.563157510 4.858787472 H -1.266423484 -1.173266959 5.765037575 H -1.270699384 -1.262180402 4.018923819 C -2.533524954 0.288888799 4.819809766 H -2.567718256 0.889422467 3.910933008 H -3.434326930 -0.322409556 4.849322948 H -2.564064488 0.971475039 5.669071156 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.3 |