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• W2091258355 abstract "Abstract Several pathways for the hydrogen molecule elimination from ethylene with the target being to obtain vinylidene were explored at the B3LYP/6-31G(d,p) theory level. It was determined that the most likely pathway in the formation of vinylidene is through 1,1-hydrogen molecule elimination from acetylene. Therefore, an extensive computational study on the 1,1-hydrogen molecule elimination from ethylene was performed with highly accurate ab initio and hybrid density functional theory methods. It was demonstrated that B1LYP produces energies that are slightly closer to the CBSQ energies when compared to traditional B3LYP energies. A new and what is believed to be a more accurate activation barrier for the reaction is suggested." @default.
• W2091258355 created "2016-06-24" @default.
• W2091258355 creator A5024278314 @default.
• W2091258355 date "2001-03-01" @default.
• W2091258355 modified "2023-09-27" @default.
• W2091258355 title "Exploring the ground-state singlet potential energy surface for the H2CCH2→H2CC+H2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods" @default.
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• W2091258355 doi "https://doi.org/10.1016/s0166-1280(00)00656-4" @default.
• W2091258355 hasPublicationYear "2001" @default.
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