01 methane ... F2 0.95From 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 0.95) Tags: dispersion, fluorine Structure:
7
C -0.099779142 -0.049213106 -0.049809806 H -0.812383509 0.769437899 -0.053814782 H -0.386626161 -0.773928179 0.705768112 H 0.890551861 0.333663823 0.175221084 H -0.089826477 -0.524172039 -1.025860985 F -1.056107076 -3.075902349 -0.602313539 F -1.472659291 -4.390587868 -0.835986436 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.487 |