16 F3chloromethane ... fmdh 2.00From 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 2.0) Tags: X-bond, chlorine Structure:
9
C 0.228087368 -0.006027308 -0.103512024 Cl 1.808884452 0.632806687 0.291464994 F 0.331959317 -1.250132504 -0.555496397 F -0.551167778 -0.013339450 0.969446208 F -0.350921815 0.733335757 -1.039651530 O 7.940361010 1.824840993 1.349940232 C 8.488191293 0.794256308 1.025655607 H 9.579143426 0.672084313 1.090942621 H 7.920827993 -0.070518848 0.649712149 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.116 |