34 Pentane ... Pentane (1.05)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 1.05) 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 2.533556770 0.291677465 4.677239565 H 2.568141257 0.891484163 3.767914017 H 2.564060081 0.974884042 5.525984386 H 3.434237461 -0.319819841 4.707448505 C 1.271730568 -0.560209806 4.716543817 H 1.266286858 -1.169937519 5.623040777 H 1.270600056 -1.259563550 3.876962755 C -0.000044422 0.275889294 4.670927377 H -0.000199349 0.978199272 5.509911851 H 0.000032474 0.884665713 3.761857742 C -1.271805261 -0.560252685 4.716198915 H -1.266423021 -1.170362134 5.622449018 H -1.270698921 -1.259275577 3.876335262 C -2.533524491 0.291793624 4.677221209 H -2.567717793 0.892327292 3.768344451 H -3.434326467 -0.319504731 4.706734391 H -2.564064025 0.974379864 5.526482599 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.61 |