61 Pentane ... AcOH (1.10)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 1.1) 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 -0.545040055 -0.303811261 4.436076504 O -0.967653995 -1.418991508 4.238929925 O -1.358732413 0.755154257 4.668665984 H -2.259494522 0.400773719 4.628130244 C 0.895227008 0.105854820 4.453281887 H 1.521050073 -0.764326125 4.295126728 H 1.071264422 0.840128454 3.670157307 H 1.132538255 0.575155774 5.405084278 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.52 |