10 chloromethane dimer 0.85From 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 0.85) 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 -0.213031701 0.121221697 -1.953632929 Cl -0.395688267 0.240635463 -3.720145864 H -1.062032057 -0.420466883 -1.554053087 H 0.706762074 -0.407892737 -1.735375358 H -0.177605031 1.122197350 -1.540744269 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.445 |