density functional theory at the b3lyp/6-31g (d) level (Gaussian inc)
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density functional theory at the b3lyp/6-31g (d) level
Density Functional Theory At The B3lyp/6 31g (D) Level, 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/b3lyp+functional/b3lyp+functional/pmc12140367-297-10-17
Average 90 stars, based on 1 article reviews
Density Functional Theory At The B3lyp/6 31g (D) Level, 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/b3lyp+functional/b3lyp+functional/pmc12140367-297-10-17
Average 90 stars, based on 1 article reviews
density functional theory at the b3lyp/6-31g (d) level - by Bioz Stars,
2026-09
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other:Article Title: Composition, optically anisotropic film, circularly polarizing plate, display device, and near-infrared absorbing coloring agent Article Snippet: Fox, Gaussian, Inc., Article Title: Architecture of optical sensor for recognition of multiple toxic metal ions from water. Article Snippet: a r t i c l e i n f o Functional Assay:Article Title: Coordination of Ethene and Propene to a Cationic d0 Vanadium Center Article Snippet: .. A. Gaussian, Inc.: Pittsburgh, PA, 1995) using the Article Title: Theory Predicts Triplet Ground-State Organic Silylenes Article Snippet: Silylenes, SiR2, are highly important reactive intermediates in silicon chemistry and to date all known SiR2 species possess a singlet ground state without any experimentally verified exception.1 This is in contrast to the fact that the ground-state multiplicity of their carbon analogues CR2 can be easily switched from triplet to singlet by modification of the substituents R.2 As the chemistry of triplet silylenes is expected to be entirely different from that of singlet silylene (as found for carbenes2a), the preparation of a silylene which has a triplet ground state and the exploration of its chemistry is one of the most important challenges in contemporary silicon chemistry.1a For more than a decade now, a great deal of experimental as well as theoretical effort has been dedicated to this goal, but without success.1,3-13 In this paper we use carefully calibrated approximate density functional theory (DFT) computations to predict specific silylenes which have triplet ground states, hoping to stimulate experimental testing of these theoretical predictions.. The key ingredients needed for a ground-state triplet silylene appear clear from information already presented in the literature: (a) Systematic theoretical studies employing correlated wave functions revealed a substantial electronic effect of different R-substituents on the singlet-triplet energy gap (∆ES-T).. It has been shown that electronegative substituents increase the S-T gap, whereas electropositive substituents reduce the gap. |