36 Neopentane ... NeopentaneFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: dispersion aliphatic-aliphatic Structure:
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C 0.382522206 -0.070606972 0.766895817 C -1.040639472 0.396811255 1.060935933 H -1.771574596 -0.281500248 0.618330233 H -1.224717770 0.435735085 2.135518899 H -1.214066031 1.393724437 0.653090647 C 0.590847472 -1.466818137 1.347977909 H 1.602913797 -1.822949997 1.150102854 H 0.438968582 -1.466745983 2.428286685 H -0.109919056 -2.178684250 0.909313901 C 1.378269048 0.898435362 1.399149440 H 2.404393972 0.585440740 1.200733652 H 1.243780924 0.945974298 2.480709914 H 1.248373180 1.905022619 0.998950707 C 0.601960941 -0.111034194 -0.743096590 H 0.459211824 0.877039098 -1.182898192 H 1.613693987 -0.443459451 -0.979672098 H -0.099530783 -0.797549823 -1.219220690 C -0.375028423 0.069313633 5.966488332 C 1.047784030 -0.399652367 5.673088791 H 1.232223232 -0.438981518 4.598568325 H 1.779218179 0.278020461 6.115824366 H 1.220047697 -1.396658409 6.081209363 C -0.581425233 1.465875159 5.385657857 H -1.593388328 1.822860606 5.582505383 H 0.119493365 2.176946632 5.825379625 H -0.428316017 1.466071774 4.305515502 C -0.595322914 0.109489847 7.476341960 H -1.606539069 0.443766833 7.712415148 H 0.107189541 0.794438879 7.953180180 H -0.454759821 -0.879030492 7.915793698 C -1.371491141 -0.898464027 5.333341936 H -1.242565132 -1.905439408 5.732920908 H -2.397380238 -0.584691171 5.531729789 H -1.236786775 -0.945438421 4.251765274 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -1.777 | |
| CCSD(T)/CBS(haTZ) | yes | -1.756 | |
| CCSD(T)/CBS(haD->TZ) | yes | -1.764 | |
| MP2/cc-pVTZ | yes | -1.399 | |
| MP2/aug-cc-pVDZ | yes | -1.46 | |
| MP2/CBS | yes | -1.737 | |
| MP2C/CBS | yes | -1.796 | |
| SCS-MP2/CBS | yes | -0.994 | |
| SCS-MI-MP2/CBS | yes | -1.153 | |
| DW-MP2/CBS | yes | -1.123 | |
| MP3/CBS | yes | -1.484 | |
| MP2.5/CBS | yes | -1.611 | |
| CCSD/CBS | yes | -1.311 | |
| SCS-CCSD/CBS | yes | -1.833 | |
| SCS-MI-CCSD/CBS | yes | -1.873 |