10 chloromethane dimer 0.90From 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 0.9) 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 -0.228235727 0.132604676 -2.126902751 Cl -0.410892293 0.252018442 -3.893415686 H -1.077236083 -0.409083904 -1.727322909 H 0.691558048 -0.396509758 -1.908645180 H -0.192809057 1.133580329 -1.714014091 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.13 |