TY - JOUR
T1 - Hydrogen-bond analysis
T2 - Statistical and computational versus experimental position refinement
AU - Lusi, Matteo
AU - De Villiers, Dawie
AU - Esterhuysen, Catharine
PY - 2014/7/2
Y1 - 2014/7/2
N2 - The relative accuracy with which O-H⋯O hydrogen-bonding parameters can be determined using the recently published polynomial neutron-normalization method is compared to that achieved using density functional optimizations at the M062X/6-31+G(d,p), ΩB97X-D/aug-cc-pVDZ, and B3LYP/6-31+G(d,p) levels of theory. Calculations were repeated at the Hartree-Fock level utilizing the 6-31+G(d,p) basis set. Pairwise comparisons of the results obtained from these methods with the values measured in neutron diffraction experiments show that the computational and statistical methods are comparable under the conditions applied.
AB - The relative accuracy with which O-H⋯O hydrogen-bonding parameters can be determined using the recently published polynomial neutron-normalization method is compared to that achieved using density functional optimizations at the M062X/6-31+G(d,p), ΩB97X-D/aug-cc-pVDZ, and B3LYP/6-31+G(d,p) levels of theory. Calculations were repeated at the Hartree-Fock level utilizing the 6-31+G(d,p) basis set. Pairwise comparisons of the results obtained from these methods with the values measured in neutron diffraction experiments show that the computational and statistical methods are comparable under the conditions applied.
UR - http://www.scopus.com/inward/record.url?scp=84903744238&partnerID=8YFLogxK
U2 - 10.1021/cg500422p
DO - 10.1021/cg500422p
M3 - Article
AN - SCOPUS:84903744238
SN - 1528-7483
VL - 14
SP - 3480
EP - 3484
JO - Crystal Growth and Design
JF - Crystal Growth and Design
IS - 7
ER -