10 chloromethane dimer 1.50From 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 1.5) 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 -0.405954921 0.265659815 -4.152246112 Cl -0.588611487 0.385073581 -5.918759047 H -1.254955277 -0.276028765 -3.752666270 H 0.513838854 -0.263454619 -3.933988541 H -0.370528251 1.266635468 -3.739357452 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.374 |