35 Neopentane ... PentaneFrom 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:
34
C -2.530382875 -0.417575328 0.681306427 H -2.559886030 -0.982789976 -0.250156186 H -2.554036254 -1.133864955 1.502657895 H -3.436213548 0.184143757 0.736771328 C -1.276156833 0.443634931 0.750024835 H -1.278083837 1.025217854 1.675085476 H -1.280338992 1.168555644 -0.067158059 C 0.002204702 -0.380716198 0.678992565 H 0.007828937 -1.111413037 1.493831222 H 0.006248662 -0.960522698 -0.248820457 C 1.268333474 0.462396346 0.749369126 H 1.262019855 1.044250286 1.674246445 H 1.261634884 1.187057109 -0.068034584 C 2.534966272 -0.380424693 0.680686361 H 2.572440242 -0.945716519 -0.250451864 H 3.431981168 0.234414915 0.735577717 H 2.569207714 -1.095810030 1.502456084 C -0.000521204 0.063971293 5.241306329 C 0.000550539 -0.076159812 6.761039283 H -0.886485486 0.387916230 7.194408696 H 0.009802041 -1.126940059 7.054049152 H 0.879210762 0.403504750 7.194682352 C -1.239976541 -0.617680738 4.667407818 H -1.263275755 -0.528723614 3.580578633 H -1.252062170 -1.678957133 4.920421019 H -2.150920262 -0.165389480 5.062492938 C 1.252083908 -0.593569514 4.667835991 H 1.273410694 -0.505283849 3.580865032 H 1.285214442 -1.654130354 4.921928310 H 2.153896142 -0.122926202 5.062257113 C -0.014769079 1.543763784 4.866685053 H 0.862996918 2.054350802 5.265640184 H -0.015293280 1.670218710 3.783033364 H -0.902875028 2.037097496 5.264473194 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -2.613 | |
CCSD(T)/CBS(haTZ) | yes | -2.591 | |
CCSD(T)/CBS(haD->TZ) | yes | -2.604 | |
MP2/cc-pVTZ | yes | -2.161 | |
MP2/aug-cc-pVDZ | yes | -2.225 | |
MP2/CBS | yes | -2.675 | |
MP2C/CBS | yes | -2.661 | |
SCS-MP2/CBS | yes | -1.57 | |
SCS-MI-MP2/CBS | yes | -1.842 | |
DW-MP2/CBS | yes | -1.778 | |
MP3/CBS | yes | -2.186 | |
MP2.5/CBS | yes | -2.431 | |
CCSD/CBS | yes | -1.97 | |
SCS-CCSD/CBS | yes | -2.704 | |
SCS-MI-CCSD/CBS | yes | -2.77 |