02 methane ... Cl2 1.00From 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 1.0) Tags: dispersion, chlorine Structure:
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C -0.029223 -0.304334 -0.044139 Cl -2.261745 -2.713822 -1.012699 Cl -3.564174 -4.120544 -1.577242 H -1.013963 0.140625 -0.150390 H -0.061190 -1.086463 0.708351 H 0.678304 0.459656 0.262535 H 0.286077 -0.724543 -0.994403 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.055 |