94, revision b.3 (Gaussian inc)
90
Structured Review
Gaussian inc
94, revision b.3
94, Revision B.3, 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/94%2C+revision+b%2E3/94++revision+b+3/pm23431963-222-3-5
Average 90 stars, based on 1 article reviews
94, Revision B.3, 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/94%2C+revision+b%2E3/94++revision+b+3/pm23431963-222-3-5
Average 90 stars, based on 1 article reviews
94, revision b.3 - by Bioz Stars,
2026-10
90/100 stars
Images
Related Articles
other:Article Title: Binuclear cyclopentadienylmetal nitrosyls of iron, cobalt, and nickel: comparison with related carbonyl derivatives. Article Snippet: The binuclear cyclopentadienylmetal nitrosyls and carbonyls Cp2M2(AO)n (A ) N, M ) Fe, Co, Ni; A ) C, M ) Ni; n ) 2, 1) are studied by density functional theory using the B3LYP and BP86 functionals.. In general, structures with bridging AO ligands are energetically preferred over those with terminal AO ligands.. Thus, the global minima for Cp2M2(AO)2 are all found to have closely related axial dimetallocene structures with two symmetrically bridging AO ligands but variable planarity of the central M(μ-AO)2M units. Article Title: Unsaturation in Binuclear Cyclobutadiene Iron Carbonyls: Triplet Structures, Four-Electron Bridging Carbonyl Groups, and Perpendicular Structures Article Snippet: In view of experimental work on (η-C4H4)2Fe2(μ-CO)3 the full range of binuclear cyclobutadieneiron carbonyls (η-C4H4)2Fe2(CO)n (n ) 5, 4, 3, 2, 1) have been studied by density functional theory using the B3LYP and BP86 functionals.. The pentacarbonyl (η-C4H4)2Fe2(CO)5 is predicted to have a singly bridged (η-C4H4)2Fe2(CO)4(μ-CO) structure with an Fe-Fe single-bond distance of 2.743 Å (BP86).. For (η-C4H4)2Fe2(CO)4 cis and trans doubly CO-bridged singlet structures are found as well as two types of doubly CO-bridged triplet structures. Article Title: Dimethoxymethane-hydrogen chloride interaction: gas phase versus low-temperature behavior studied using matrix isolation infrared and density functional theory methods. Article Snippet: Premixing of dimethoxy methane (DMM) and hydrogen chloride (HCl) with Ar/N2 in the gas phase resulted in a nucleophilic substitution reaction and yielded products, cis-chloromethyl methyl ether (cis-CMME) and methanol.. On the contrary, when DMM and HCl were separately codeposited in a low-temperature Ar matrix produced hydrogen-bonded alkoxy adduct, probably the intermediate in the gas phase nucleophilic substitution reaction.. The formation of the alkoxy adduct was evidenced by the shifts in the vibrational frequencies of the DMM and HCl submolecules. Article Title: Chromium carbonyl nitrosyls: comparison with isoelectronic manganese carbonyl derivatives. Article Snippet: Density functional methods indicate that the global minimum for Cr2(NO)2(CO)8 is a staggered D4d structure in accord with experiment and analogous to the isoelectronic Mn2(CO)10.. For the unsaturated Cr2(NO)2(CO)n derivatives the lowest energy structures are very different from the lowest energy structures for the isoelectronic Mn2(CO)n+2 derivatives.. Thus the global minimum for Cr2(NO)2(CO)7 is an unbridged structure with a Cr(NO)(CO)4 fragment linked to a Cr(NO)(CO)3 fragment through a CrdCr double bond. Article Title: Vanadium Carbonyl Nitrosyl Compounds: The Carbonyl Nitrosyl Chemistry of an Oxophilic Early Transition Metal Article Snippet: The vanadium carbonyl nitrosyl compounds V(NO)(CO)n (n = 5, 4, 3) and V2(NO)2(CO)n (n = 9, 8, 7) have been examined by density functional theory in order to assess the effect of the oxophilicity of vanadium on its metal carbonyl nitrosyl chemistry.. The expected octahedral structure for the experimentally known, but surprisingly unstable, V(NO)(CO)5, is confirmed by DFT.. The optimized structures of the unsaturated derivatives V(NO)(CO)4 and V(NO)(CO)3 can be derived from the octahedral V(NO)(CO)5 structure by loss of one or two carbonyl groups, respectively. Article Title: Electron attachment to the hydrogenated Watson-Crick guanine cytosine base pair (GC+H): conventional and proton-transferred structures. Article Snippet: The anionic species resulting from hydride addition to the Watson-Crick guanine-cytosine (GC) DNA base pair are investigated theoretically.. Proton-transferred structures of GC hydride, in which proton H1 of guanine or proton H4 of cytosine migrates to the complementary base-pair side, have been studied also.. All optimized geometrical structures are confirmed to be minima via vibrational frequency analyses. Article Title: Conformations of dimethylhydrogen phosphonate (DMHP): a matrix isolation infrared and ab initio study. Article Snippet: The infrared spectra of dimethylhydrogen phosphonate (DMHP) isolated in nitrogen, argon and krypton matrices using an effusive source at 298 and 373 K have been recorded.. Experiments were also performed using a supersonic jet source to look for conformational cooling in the expansion process.. As a result of these experiments, infrared spectral characteristics of the ground and higher energy conformers of the DMHP have been identified for the first time. Isolation:Article Title: Conformations of trimethyl phosphite: a matrix isolation infrared and ab initio study. Article Snippet: Hyperconjugative interactions have received considerable attention because of their importance in determining structure and reactivity in organic compounds.. Importantly, the conformations of molecules with O P O and O C O linkages decide the overall structures of biologically important molecules such as phosphates and carbohydrates.. In particular, study of the reactions of phosphorus esters evoked interest as these reactions serve as model systems for understanding many biological processes. |