TY  - JOUR
AU  - Suardíaz Delrío, Reynier
AU  - Pérez, Carlos
AU  - Crespo-Otero, Rachel
AU  - García de la Vega, José 
AU  - San Fabián, Jesús
PY  - 2008
DO  - 10.1021/ct7003287
SN  - 1549-9618
UR  - https://hdl.handle.net/20.500.14352/93058
T2  - Journal of Chemical Theory and Computation
AB  - The basis set and the functional dependence of one-bond carbon−carbon NMR spin−spin coupling constants (SSCC) have been analyzed using density functional theory. Four basis sets (6-311G**, TZVP, EPR-III, and aug-cc-pVTZ-J) and four functionals (PBE,...
LA  - eng
M2  - 448
PB  - American Chemical Society
KW  - Enzyme redox reactions
KW  - Cofactor regeneration
KW  - Inactivation by gas bubbles
KW  - Enzyme rigidification
KW  - Stabilization of multimeric enzymes
TI  - Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants
TY  - journal article
VL  - 4
ER  -