1,349 Works

CMe3F(2-) Def2-TZVPPD WFN

Henry Rzepa
Gaussian Calculation

TI2, -1390.023362 (+19.0) 10.14469/hpc/3564, Ph

Henry Rzepa
Gaussian Calculation

CMe3F(1-) Def2-TZVPPD, WFN

Henry Rzepa
Gaussian Calculation

TMS wB97XD/Def2-TZVPPD Water

Henry Rzepa
Gaussian Calculation

1,2,2,3-tetrakis(2,4,6-triisopropylphenyl)-2H-trisilirene, triplet, G= -4003.428053 DG = 8.4 kcal/mol, compound 3a.

Henry Rzepa
Gaussian Calculation

peracid expoxidation of propene, Def2-TZVPPD/DCM/M062X, TS -421.967041 Activation free energy 29.1

Henry Rzepa
Gaussian Calculation

peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, PT preceding C-O formation, TS

Henry Rzepa
Gaussian Calculation

peracid expoxidation of propene, Def2-TZVPPD/DCM/M062X, Product

Henry Rzepa
Gaussian Calculation

peracid epoxidation of hydroxyethene, Def2-TZVPPD/DCM/M062X, Reactant -457.964406

Henry Rzepa
Gaussian Calculation

peracid epoxidation of cis-dicyanoethene, Def2-TZVPPD/DCM/M062X IRC

Henry Rzepa
Gaussian Calculation

Mannose 1. -920.478808

Henry Rzepa
Gaussian Calculation

Peracid epoxidation of cis-dicyanoethene, Def2-TZVPPD/DCM/M062X, Reactant

Henry Rzepa
Gaussian Calculation

tautomer of peracetic acid, -304.135546

Henry Rzepa
Gaussian Calculation

Marco, 5e, (0,2,21,24 ppm obs) 22.9 calc

Henry Rzepa
Gaussian Calculation

peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, Reactant -587.248820

Henry Rzepa
Gaussian Calculation

Table 1. Examples of Journal-hosted FAIR data tables exploiting PIDs. 2008-2016.

Henry Rzepa
Table listing FAIR data occurrences in journal articles, 2008 - 2016.

11B. DanB-BPin in thf B3LYP+GD3BJ

Henry Rzepa
Gaussian Calculation

Supporting information

Clare Bakewell
NMR spectra and DFT coordinates

11B CDCl3 B(pyrrolidine)3 B3LYP+GD3BJ

Henry Rzepa
Gaussian Calculation

11B CDCl3 B(OCH2CF3)3 in thf B3LYP+GD3BJ

Henry Rzepa
Gaussian Calculation

BBr3

Henry Rzepa
Gaussian Calculation

test

Matthew Harvey
testy mctestface

HDA-2+4 mechanism, Product, trans + HCl, p=OMe -1383.430568

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Product, trans + HCl, p=Cl -1728.519923

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism,TS1, cis + HCl, p=NO2 -1473.441563

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2018
    1,349

Resource Types

  • Dataset
    1,349

Affiliations

  • Imperial College London
    1,349
  • University of Manchester
    3
  • University of London
    3
  • University of Oxford
    3
  • Yale University
    2
  • University of Leicester
    2
  • National University of San Marcos
    1
  • Plymouth University
    1
  • École Française d'Extrême-Orient
    1
  • Guy's and St Thomas' NHS Foundation Trust
    1