24 Benzene ... Benzene (pi-pi) (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: dispersion Structure:
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C 0.712645325 1.120995701 0.060540783 H 1.357841649 1.986399167 0.127737169 C 1.258235731 -0.159251901 0.124233518 H 2.324954277 -0.287099878 0.246743035 C 0.426884963 -1.274526662 0.042650428 H 0.850444649 -2.268432680 0.094749952 C -0.949577845 -1.110074058 -0.100313595 H -1.594455696 -1.976273703 -0.163713480 C -1.495525640 0.171050561 -0.161546018 H -2.563782791 0.299221149 -0.273703115 C -0.663827601 1.286642887 -0.083401433 H -1.086900697 2.281000204 -0.132886135 C 2.069575324 1.108989563 3.944368708 H 2.714420448 1.975173306 4.008119426 C 2.615528450 -0.172161536 4.005888441 H 3.683735334 -0.300308586 4.118632660 C 1.783878970 -1.287761636 3.927238012 H 2.206960677 -2.282114071 3.976891675 C 0.407477409 -1.122126607 3.782521264 H -0.237625187 -1.987536851 3.714888632 C -0.138082462 0.158106140 3.718555436 H -1.204710496 0.285935353 3.595376675 C 0.693194488 1.273386902 3.800626380 H 0.269669606 2.267291936 3.748257450 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.58 |