06 chloromethane ... methane 1.00From 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 1.0) Tags: induction, chlorine Structure:
10
C 0.052125307 -0.031919514 1.840660293 Cl -1.491715802 0.847207403 1.755184684 H 0.811909110 0.554725768 1.338264649 H -0.067811208 -0.989274688 1.347792712 H 0.311197296 -0.173143788 2.883203118 C 0.077602956 -0.042004770 -1.832656606 H 0.005571923 -0.010351674 -2.915281031 H -0.788788545 -0.554695451 -1.426687983 H 0.982507617 -0.570837993 -1.548561913 H 0.107401346 0.970294706 -1.441917922 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.959 |