34 Pentane ... Pentane (1.25)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 1.25) 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 2.533554951 0.280270970 5.237147971 H 2.568139438 0.880077668 4.327822423 H 2.564058262 0.963477547 6.085892792 H 3.434235642 -0.331226336 5.267356911 C 1.271728749 -0.571616301 5.276452223 H 1.266285039 -1.181344014 6.182949183 H 1.270598237 -1.270970045 4.436871161 C -0.000046241 0.264482799 5.230835783 H -0.000201168 0.966792777 6.069820257 H 0.000030655 0.873259218 4.321766148 C -1.271807080 -0.571659180 5.276107321 H -1.266424840 -1.181768629 6.182357424 H -1.270700740 -1.270682072 4.436243668 C -2.533526310 0.280387129 5.237129615 H -2.567719612 0.880920797 4.328252857 H -3.434328286 -0.330911226 5.266642797 H -2.564065844 0.962973369 6.086391005 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.24 |