44 Ethene ... Pentane (0.95)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 0.95) Tags: dispersion Structure:
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C 0.666400380 0.183810777 0.419736827 H 1.228881823 -0.329883014 1.186259711 H 1.228035558 0.697208130 -0.347609893 C -0.665973577 0.182973428 0.419611910 H -1.227921712 -0.331498899 1.186103344 H -1.228184271 0.695645746 -0.347748081 C -2.532753602 -0.388146179 4.060538200 H -2.562247045 -1.001166962 3.159348321 H -2.568887551 -1.062366798 4.916155214 H -3.433924959 0.222870249 4.077784145 C -1.271317116 0.464529237 4.096356137 H -1.271722981 1.084622808 4.995750081 H -1.262928769 1.151437553 3.247295725 C -0.000042855 -0.373028334 4.069412930 H -0.000196910 -1.059701041 4.921244944 H 0.000098212 -1.000606171 3.172770438 C 1.271177552 0.464558095 4.096817467 H 1.271450554 1.084368846 4.996302877 H 1.262982727 1.151632745 3.247909840 C 2.532628932 -0.388166417 4.060993283 H 2.562252403 -1.001022916 3.159684105 H 3.433807042 0.222769751 4.078571322 H 2.568547293 -1.062622498 4.916498994 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.97 |