Sentence examples for p basis from inspiring English sources

Constitutional, geometrical, physico-chemical and electronic descriptors (using the B3LYP/6-31G B3LYP/6-31Gs set) were computed and analyzed.

Single point energy calculations were performed using the unrestricted second order Moller-Plesset method with the 6-31 + G d, p) basis set.

We used the BP-86 (refs 59, 60) functional combined with the def2-SV(P) basis set61 accelerated with the resolution of identities approximation62,63 as implemented in the Turbomole 6.6 package6.6

Optimized geometry for CA + 11OBA (1:1) HBLC complex using density functional theory (DFT) at B3LYP level with 6-311G (d, p) basis set has been studied.

In order to get a proper insight into to an oxidative behavior, the DFT quantum chemical calculation was performed for all hydroquinone molecules at the B3LYP level and by using 6 311++ d, p) basis set.

The calculations were performed with an extended 6-311G d 6-311G ds set.

The decomposition mechanism of NO on Cu-ZSM-5 catalyst models was investigated using ab initio molecular orbital calculations with Huzinaga's MIDI-P basis set [see S. Huzinaga, Gaussian Basic Sets for Molecular Calculations, Elsevier, Amsterdam, 1984].

Density functional theory (DFT) at the B3LYP/6-311G d,p) basis set level was performed.

The molecular geometries were also investigated theoretically using B3LYP functional with 6-311G d 6-311G d set.

A B3LYP/6-31G d B3LYP/6-31G dwas employed for optimization of FB and FB-Fe3+ complex.

A B3LYP/6-31G d B3LYP/6-31G dwas employed for optimization of PY and PY-Fe3+ complex.