| aDisplay requires a JavaScript-enabled Web browser, 3D
models and 2D diagrams being invoked by clicking on
any of the labelled buttons or pull-down menus in
the left hand navigation window. The resulting JSmol display can also be
controlled by a pull down menu produced by a
right-mouse click in the right hand viewing window,
from which individual coordinate files can also be
acquired. bB3LYP/aug-cc-pVTZ, calculated
using Gaussian 09, Rev
A2.cRI-B2GP-B2PLYP/TZVPP, calculated
using Orca 2.7 parallel (www.thch.uni-bonn.de/tc/orca/) at the Ahlrichs-TZV basis set level (A.
Schaefer, H. Horn and R. Ahlrichs, J. Chem.
Phys., 1992, 97,
2571, the Ahlrichs auxiliary basis sets, F. Weigend,
M. Haeser, Theor. Chem. Acc.,
1997, 97, 331 and Ahlrichs
(2df,2pd) polarization functions from the TurboMole
basis set library under ftp.chemie.uni-karlsruhe.de/pub/
basen. dCCSD(T)/aug-cc-pVTZ,
calculated using Gaussian 09, Rev A2 using finite
difference gradients. eCalculated at the
B3LYP/aug-cc-pVTZ level using the programs AIMALL
(aim.tkgristmill.com) and
AIM2000 (www.aim2000.de). Bond
critical points as shown as small purple spheres,
and ring critical points as larger yellow spheres.
The value of ρ(r) at the critical point is shown
as an attached label. fCalculated at the
B3LYP/aug-cc-pVTZ level using the program TopMod (www.lct.jussieu.fr/pagesperso/
silvi/). The basin integration is shown as an
attached label, with the basin centroids shown as
small magenta spheres. gOAI-PMH compliant Digital
repository identifier, resolved as e.g.
http://hdl.handle.net/10042/to-2494 hValue at
the aug-cc-pVTZ level: 1.1804Å, DOI: 10042/to-2506. iNormal X-He stretching mode, calculated at the
RI-B2GP-B2PLYP/TZVPP level using finite difference
second derivatives. jTransition state for
dissociation of X-He bond with the wavenumber of the
imaginary mode shown. kResolved as e.g. https://doi.org/10.14469/ch/2469 |