Calculation of Nuclear Spin−Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence

2006 ◽  
Vol 2 (4) ◽  
pp. 1028-1037 ◽  
Author(s):  
Wei Deng ◽  
James R. Cheeseman ◽  
Michael J. Frisch
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin-spin coupling constants involving 1H, 13C, 15N, and 19F nuclei

2021 ◽  
Author(s):  
Yuriy Yu. Rusakov ◽  
Irina L Rusakova
Keyword(s):  
Efficient Method ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Basis Sets ◽  
High Quality ◽  
Spin Coupling Constants ◽  
Consistent Basis ◽  
Spin Spin Coupling

This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that...

Basis-set dependence of nuclear spin-spin coupling constants

1998 ◽  
Vol 99 (3) ◽  
pp. 175-182 ◽  
Author(s):  
Trygve Helgaker ◽  
Michał Jaszuński ◽  
Kenneth Ruud ◽  
Anna Górska
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

scholarly journals Basis set dependence of 1H–X spin–spin coupling constants in non-empirical pure DFT framework, X = 1H, 13C, 19F, 35Cl: Case of CHCl=CH–CF3 stereoisomers

AIP Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 035113
Author(s):  
Olivier Holtomo ◽  
Mama Nsangou ◽  
Ousmanou Motapon
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Basis Set ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

High‐Level Electron Correlation of the Indirect Nuclear Spin‐Spin Coupling Constants in Some Small Diboranes and Lithium‐Doped Diboranes

2021 ◽  
Vol 6 (22) ◽  
pp. 5451-5465
Author(s):  
Antonio P. Santos Neto ◽  
Roberto Rivelino ◽  
Gabriel I. Pagola ◽  
Patricio F. Provasi
Keyword(s):  
Electron Correlation ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
High Level ◽  
Spin Spin Coupling

Geminal tin-tin indirect nuclear spin-spin coupling constants in some trimethyl tin group IV and group V compounds

1981 ◽  
Vol 44 (1) ◽  
pp. 54-61 ◽  
Author(s):  
W Biffar ◽  
T Gasparis-ebeling ◽  
H Nöth ◽  
W Storch ◽  
B Wrackmeyer
Keyword(s):  
Nuclear Spin ◽  
Group Iv ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Group V ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

scholarly journals Proximity Effects on Nuclear Spin-Spin Coupling Constants. 1. J(CH) Couplings in the Vicinity of an Atom Bearing Lone Pairs

1994 ◽  
Vol 98 (36) ◽  
pp. 8858-8861 ◽  
Author(s):  
C. Vizioli ◽  
M. C. Ruiz de Azua ◽  
C. G. Giribet ◽  
R. H. Contreras ◽  
L. Turi ◽  
...  
Keyword(s):  
Nuclear Spin ◽  
Proximity Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Lone Pairs ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
Sign in / Sign up

Export Citation Format

Share Document