39 Benzene ... CyclopentaneFrom 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 pi-aliphatic Structure:
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C 0.765545459 0.868244327 0.820990952 H 1.437476465 1.680006636 1.065102812 C 1.237652602 -0.442838075 0.793887953 H 2.275758774 -0.648538076 1.017711411 C 0.372237234 -1.488536665 0.477268618 H 0.738187887 -2.506080122 0.457056091 C -0.964933181 -1.222971623 0.186878335 H -1.636459485 -2.034560785 -0.057773618 C -1.437065095 0.088405576 0.213277138 H -2.474684317 0.294302156 -0.011467463 C -0.571906490 1.134024158 0.530812805 H -0.937699351 2.151710583 0.551077644 C -0.763453176 -0.726773828 4.059827696 H -0.869707017 -0.551824668 2.987520831 H -1.415090751 -1.556037724 4.332978361 C 0.706088010 -0.983836918 4.403957575 H 1.201318790 -1.621421966 3.673373297 H 0.769367185 -1.484050691 5.371424211 C 1.346225056 0.421559756 4.494910431 H 1.996493372 0.614230689 3.643057507 H 1.959092239 0.510729179 5.390635793 C 0.167178933 1.420736774 4.521782467 H 0.050027445 1.879707167 3.539497129 H 0.312772523 2.222241604 5.244181070 C -1.066592832 0.563641585 4.817431332 H -1.997581342 1.039379031 4.511518188 H -1.132018595 0.354320673 5.887966574 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -3.575 | |
CCSD(T)/CBS(haTZ) | yes | -3.533 | |
CCSD(T)/CBS(haD->TZ) | yes | -3.514 | |
MP2/cc-pVTZ | yes | -3.83 | |
MP2/aug-cc-pVDZ | yes | -4 | |
MP2/CBS | yes | -4.58 | |
MP2C/CBS | yes | -3.682 | |
SCS-MP2/CBS | yes | -2.956 | |
SCS-MI-MP2/CBS | yes | -3.31 | |
DW-MP2/CBS | yes | -3.344 | |
MP3/CBS | yes | -2.838 | |
MP2.5/CBS | yes | -3.709 | |
CCSD/CBS | yes | -2.669 | |
SCS-CCSD/CBS | yes | -3.622 | |
SCS-MI-CCSD/CBS | yes | -3.684 |