program package version 5.8 (TURBOMOLE GmbH)

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TURBOMOLE GmbH program package version 5.8
Program Package Version 5.8, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/program+package+version+5%2E8/program+package+version+5+8/pm36071272-39-8-7
Average 90 stars, based on 1 article reviews

program package version 5.8 - by Bioz Stars, 2026-10

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Article Title: Adsorption of organic probes on silica through Lewis interactions: a comparison of experimental results and quantum chemical calculations.
Article Snippet: The adsorption of organic probe molecules on a partly dehydroxylated silica (SiO2) surface has been studied in a non-aquatic and non-polar environment.. These results were compared to, verified and explained by quantum chemical calculations on the same systems.. Since the systems are water free and since the non-polar solvent cyclohexane is used in the experiments, the quantum chemical calculations are well comparable to the experimental results without any additional terms.

Article Title: Electronically excited states of tryptamine and its microhydrated complex.
Article Snippet: Calculations were performed employing the valence triple zeta basis set with polarization functions d , p from the TURBOMOLE library.29,30 The equilibrium geometry of the electronic ground state was determined for a restricted closed shell Kohn-Sham KS determinant using the B3-LYP density functional.31,32 Furthermore, we optimized the geometries of the low-lying La and Lb electronic singlet states by means of a time-dependent density functional theory TDDFT gradient.33 All DFT or TDDFT calculations were carried out utilizing the TURBOMOLE package, version 5.6.34 Second-order perturbation theory MP2 optimizations were performed with the 6-311 G d , p basis set using the GAUSSIAN 03 program package Revision A.1 .35 The selfconsistent field SCF convergence criterion used throughout the calculations was an energy change below 10−8 hartree, and the convergence criterion for the gradient optimization of the molecular geometry was E / r 1.5 10−5 hartree/bohr and E / 1.5 10−5 hartree/deg, respectively.

Article Title: Coordination of pyridinethiols in gold(I) complexes.
Article Snippet: High-yield synthesis of gold(I) thionato complexes, bis(pyridine-2-thionato)gold(I) chloride (1) and bis(pyridine-4thionato)gold(I) chloride (2), are described.. According to their solid-state structures, a linear coordination of Au(I), equiplanar coordination of the ligands and two weak γ-agostic interactions are found in both of these complexes despite of different relative positions of N and S atoms in the pyridinethionato ligands.. Density functional theory calculations on 1 and 2 reproduce the observed X-ray structures.

Article Title: Radiationless deactivation pathways versus H-atom elimination from the N-H bond photodissociation in PhNH 2 -(Py) n (n = 1,2) complexes.
Article Snippet: All calculations were carried out with the TURBOMOLE program package version 5.8 [34].

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Article Title: Intramolecular mixed-valence state through silicon or germanium double bridges in rigid bis(tetrathiafulvalenes).
Article Snippet: .. Computational details : Geometry optimizations of 1, 1C+ , 2, and 2C+ were performed with the Turbomole[23] program package (version 5.8) by using the B-P86 exchange-correlation functional[24] and SV (P)[23] standard basis sets. ..

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