61 Pentane ... AcOH (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: mixed Structure:
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C -2.275344982 -0.135074939 0.831333870 H -2.490717763 -0.727926686 -0.057566351 H -2.226323818 -0.818446408 1.678823407 H -3.112025664 0.544943419 0.987400079 C -0.961698124 0.619277891 0.669399201 H -0.788699202 1.250431809 1.544702661 H -1.026176875 1.295445240 -0.186458382 C 0.226502174 -0.314710314 0.479985794 H 0.309444388 -0.975139115 1.348037935 H 0.039150560 -0.965998753 -0.378789833 C 1.543001678 0.421174521 0.268999505 H 1.711638628 1.107771769 1.102446539 H 1.466094657 1.043743312 -0.625293582 C 2.727576325 -0.526860908 0.137459311 H 2.588741553 -1.203213913 -0.705757340 H 3.661501004 0.011693084 -0.015968628 H 2.835194072 -1.137409942 1.034075121 C -0.521833625 -0.297791297 4.317238931 O -0.944447565 -1.412971544 4.120092352 O -1.335525983 0.761174221 4.549828411 H -2.236288092 0.406793683 4.509292671 C 0.918433438 0.111874784 4.334444314 H 1.544256503 -0.758306161 4.176289155 H 1.094470852 0.846148418 3.551319734 H 1.155744685 0.581175738 5.286246705 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.73 |