34 Pentane ... Pentane (2.00)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 2.0) 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 2.533548526 0.239990818 7.214372062 H 2.568133013 0.839797516 6.305046514 H 2.564051837 0.923197395 8.063116883 H 3.434229217 -0.371506488 7.244581002 C 1.271722324 -0.611896453 7.253676314 H 1.266278614 -1.221624166 8.160173274 H 1.270591812 -1.311250197 6.414095252 C -0.000052666 0.224202647 7.208059874 H -0.000207593 0.926512625 8.047044348 H 0.000024230 0.832979066 6.298990239 C -1.271813505 -0.611939332 7.253331412 H -1.266431265 -1.222048781 8.159581515 H -1.270707165 -1.310962224 6.413467759 C -2.533532735 0.240106977 7.214353706 H -2.567726037 0.840640645 6.305476948 H -3.434334711 -0.371191378 7.243866888 H -2.564072269 0.922693217 8.063615096 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.27 |