Atalay, Yusuf; Avcı, Davut
(TAYLOR & FRANCIS INC, 2008)
Geometric optimization and gauge including atomic orbital (GIAO). (1)H and (13)C NMR chemical shift calculations with Hartree-Fock (HF) method and density functional method (B3LYP), using the 6-31G(d) and 6-31 + G(d) basis ...