10 chloromethane dimer 0.80From 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 0.8) 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 -0.197707281 0.109748582 -1.778991069 Cl -0.380363847 0.229162348 -3.545504004 H -1.046707637 -0.431939998 -1.379411227 H 0.722086494 -0.419365852 -1.560733498 H -0.162280611 1.110724235 -1.366102409 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | 1.215 |