gaussian16 (revision a.03) (Gaussian inc)
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Gaussian inc
gaussian16 (revision a.03)
Gaussian16 (Revision A.03), supplied by Gaussian inc, 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/gaussian16+revision+a%2E03/gaussian16/pmc11385352__cs4c02585_si_001-490-7-12
Average 90 stars, based on 1 article reviews
Gaussian16 (Revision A.03), supplied by Gaussian inc, 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/gaussian16+revision+a%2E03/gaussian16/pmc11385352__cs4c02585_si_001-490-7-12
Average 90 stars, based on 1 article reviews
gaussian16 (revision a.03) - by Bioz Stars,
2026-09
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Functional Assay:Article Title: Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Borane by Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand. Article Snippet: Transfer hydrogenation of azobenzene with ammonia borane mediated by pincer bismuth complex 1 was systematically investigated through density functional theory calculations.. An unusual metal-ligand cooperation mechanism was disclosed, in which the saturation/regeneration of the C=N functional group on the pincer ligand plays an essential role.. The reaction is initiated by the hydrogenation of the C=N bond (saturation) with ammonia borane to afford 3, which is the rate-determining step with Gibbs energy barrier (ΔG ) and Gibbs reaction energy (ΔG) of 25.6 and 7.3 kcal/mol, respectively. Article Title: Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals. Article Snippet: Accurately calculating the diradical character (y0) of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure.. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space secondorder perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet−triplet energy gaps (EST) and y0 values in Thiele, Chichibabin, and Müller analogous diradicals.. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both EST and y0 values. Article Title: π-π Stacking Interaction in an Oxidized Cu II -Salen Complex with a Side-Chain Indole Ring: An Approach to the Function of the Tryptophan in the Active Site of Galactose Oxidase. Article Snippet: In order to gain new insights into the effect of the π-π stacking interaction of the indole ring with the Cu-phenoxyl radical as seen in the active form of galactose oxidase, we have prepared Cu complex of a methoxy substituted salen-type ligand containing a pendent indole ring on the dinitrogen chelate backbone and characterized its one-electron oxidized forms.. The X-ray crystal structures of the oxidized Cu complex exhibited the π–π stacking interaction of the indole ring mainly with one of the two phenolate moieties.. The phenolate moiety in close contact with the indole moiety showed the characteristic phenoxyl radical structural features, indicating that the indole ring favors the π–π stacking interaction with the phenoxyl radical. Article Title: Chiral Covalent Organic Framework Films with Enhanced Photoelectrical Performances Article Snippet: [S5] M. J. Frisch, et al. Article Title: Mixed Valency vs Radical Bridge Formulation in Symmetrically and Asymmetrically Ligated Diruthenium Complexes Article Snippet: Fox, Gaussian16, Article Title: The effect of N-heterocyclic carbene units on the absorption spectra of Fe(ii) complexes: a challenge for theory Article Snippet: Fox, Article Title: Unitary Block-Correlated Coupled Cluster Ansatz Based on the Generalized Valence Bond Wave Function for Quantum Simulation. Article Snippet: Strongly correlated (SC) systems present significant challenges for classical quantum chemistry methods.. Quantum computing, particularly the variational quantum eigensolver (VQE), offers a promising framework to address these challenges by inherently supporting exponentially large configuration spaces.. However, its application to SC systems remains limited due to the single-reference nature of the widely used ansatzes such as unitary coupled cluster (UCC). Article Title: The effect of enantioselective chiral covalent organic frameworks and cysteine sacrificial donors on photocatalytic hydrogen evolution Article Snippet: M. J. Frisch, et al. Formulation:Article Title: Catalytic Mechanisms of Transfer Hydrogenation of Azobenzene with Ammonia Borane by Pincer Bismuth Complex: Crucial Role of C=N Functional Group on the Pincer Ligand. Article Snippet: Transfer hydrogenation of azobenzene with ammonia borane mediated by pincer bismuth complex 1 was systematically investigated through density functional theory calculations.. An unusual metal-ligand cooperation mechanism was disclosed, in which the saturation/regeneration of the C=N functional group on the pincer ligand plays an essential role.. The reaction is initiated by the hydrogenation of the C=N bond (saturation) with ammonia borane to afford 3, which is the rate-determining step with Gibbs energy barrier (ΔG ) and Gibbs reaction energy (ΔG) of 25.6 and 7.3 kcal/mol, respectively. Article Title: Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals. Article Snippet: Accurately calculating the diradical character (y0) of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure.. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space secondorder perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet−triplet energy gaps (EST) and y0 values in Thiele, Chichibabin, and Müller analogous diradicals.. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both EST and y0 values. Article Title: π-π Stacking Interaction in an Oxidized Cu II -Salen Complex with a Side-Chain Indole Ring: An Approach to the Function of the Tryptophan in the Active Site of Galactose Oxidase. Article Snippet: In order to gain new insights into the effect of the π-π stacking interaction of the indole ring with the Cu-phenoxyl radical as seen in the active form of galactose oxidase, we have prepared Cu complex of a methoxy substituted salen-type ligand containing a pendent indole ring on the dinitrogen chelate backbone and characterized its one-electron oxidized forms.. The X-ray crystal structures of the oxidized Cu complex exhibited the π–π stacking interaction of the indole ring mainly with one of the two phenolate moieties.. The phenolate moiety in close contact with the indole moiety showed the characteristic phenoxyl radical structural features, indicating that the indole ring favors the π–π stacking interaction with the phenoxyl radical. Article Title: Chiral Covalent Organic Framework Films with Enhanced Photoelectrical Performances Article Snippet: [S5] M. J. Frisch, et al. Article Title: Mixed Valency vs Radical Bridge Formulation in Symmetrically and Asymmetrically Ligated Diruthenium Complexes Article Snippet: Fox, Gaussian16, Article Title: The effect of N-heterocyclic carbene units on the absorption spectra of Fe(ii) complexes: a challenge for theory Article Snippet: Fox, Article Title: Unitary Block-Correlated Coupled Cluster Ansatz Based on the Generalized Valence Bond Wave Function for Quantum Simulation. Article Snippet: Strongly correlated (SC) systems present significant challenges for classical quantum chemistry methods.. Quantum computing, particularly the variational quantum eigensolver (VQE), offers a promising framework to address these challenges by inherently supporting exponentially large configuration spaces.. However, its application to SC systems remains limited due to the single-reference nature of the widely used ansatzes such as unitary coupled cluster (UCC). Article Title: The effect of enantioselective chiral covalent organic frameworks and cysteine sacrificial donors on photocatalytic hydrogen evolution Article Snippet: M. J. Frisch, et al. |