02 methane ... Cl2 1.05From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05) Tags: dispersion, chlorine Structure:
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C -0.029223000 -0.304334000 -0.044139000 Cl -2.372597648 -2.833481888 -1.060781738 Cl -3.675026648 -4.240203888 -1.625324738 H -1.013963000 0.140625000 -0.150390000 H -0.061190000 -1.086463000 0.708351000 H 0.678304000 0.459656000 0.262535000 H 0.286077000 -0.724543000 -0.994403000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.937 |