10 chloromethane dimer 1.25From 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 1.25) Tags: dipole-dipole, chlorine Structure:
10
C 0.301152114 -0.173118099 2.764480435 Cl -0.024870834 -0.077582132 1.017161127 H 1.247502252 0.314602623 2.964654708 H 0.346131151 -1.217442126 3.048836143 H -0.501709016 0.328185531 3.291345152 C -0.332603474 0.210742916 -3.316310144 Cl -0.515260040 0.330156682 -5.082823079 H -1.181603830 -0.330945664 -2.916730302 H 0.587190301 -0.318371518 -3.098052573 H -0.297176804 1.211718569 -2.903421484 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.69 |