10 chloromethane dimer 2.00From 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 2.0) 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 -0.551367228 0.374527373 -5.809410101 Cl -0.734023794 0.493941139 -7.575923036 H -1.400367584 -0.167161207 -5.409830259 H 0.368426547 -0.154587061 -5.591152530 H -0.515940558 1.375503026 -5.396521441 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.166 |