34 Pentane ... Pentane (0.90)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 0.9) 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 2.533558212 0.300721886 4.233277785 H 2.568142699 0.900528584 3.323952237 H 2.564061523 0.983928463 5.082022606 H 3.434238903 -0.310775420 4.263486725 C 1.271732010 -0.551165385 4.272582037 H 1.266288300 -1.160893098 5.179078997 H 1.270601498 -1.250519129 3.433000975 C -0.000042980 0.284933715 4.226965597 H -0.000197907 0.987243693 5.065950071 H 0.000033916 0.893710134 3.317895962 C -1.271803819 -0.551208264 4.272237135 H -1.266421579 -1.161317713 5.178487238 H -1.270697479 -1.250231156 3.432373482 C -2.533523049 0.300838045 4.233259429 H -2.567716351 0.901371713 3.324382671 H -3.434325025 -0.310460310 4.262772611 H -2.564062583 0.983424285 5.082520819 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.86 |