官方服务:
资源简介:
Gaussian 16 (C01) calculation
应用场景:
创建时间:
2025-01-13
相关数据集
Mechanism of Permanganate-Promoted Dihydroxylation of Complex Diketopiperazines: Critical Roles of Counter-cation and Ion-Pairing
The mechanism of permanganate-mediated dual C–H oxidation of complex diketopiperazines has been examined with density functional theory computations. The products of these oxidations are enabling int
NIAID Data Ecosystem60
Novel 5-(4-Substituted-phenyldiazenyl)-1,3,2λ 4 -oxazaborines and Their Rearrangement to 1,2,4,3λ 4 -Triazaborines
The reaction of substituted benzenediazonium tetraphenylborates with the β-enaminones derived from pentane-2,4-dione, 1-phenylbutane-1,3-dione, and 1,4-diphenylbutane-1,3-dione with a primary or secon
NIAID Data Ecosystem40
Dataset to: Unraveling Radical and Oxygenate Routes in the Oxidative Dehydrog...
The folders contain mass spectra and threshold photoelectron raw data at different reactor temperatures. To analyse the data please download the following program:...
B2FIND20
trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway
The Au(III) complex Au(tpy)(OAcF)2 (OAcF = OCOCF3; tpy = 2-(p-tolyl)pyridine) catalyzes the anti addition of trifluoroacetic acid (HOAcF) to acetylene to furnish vinyl trifluoroacetate. The Au(II
acs.figshare.com2023-06-03 更新60
Rappe, TS1, cyclopropyl ring closure, cis Def2-TZVPP, syn planar, G = -5379.154883 IRC
Gaussian 16 (C01) calculation
Zenodo2025-01-13 更新20



