1,416 Works

MR-180 chloroform, conformation 1; lowest systematic MM

Henry Rzepa
Gaussian Calculation

4-((1S,2S)-2-((S)-4-Ethyl-5,5-dimethyl-2-oxooxazolidine-3-carbonyl)-1-hydroxybut-3-en-1-yl)phenyl 4-methylbenzenesulfonate

Hossay Abas
1H NMR and 13C NMR dataset, Compound 12

(2,4-Dimethoxyphenyl)((2S,3S,3aS,4S,9bR)-7-hydroxy-2,4-bis(4-hydroxyphenyl)-2,3,3a,9b-tetrahydro-4H-furo[3,2-c]chromen-3-yl)methanone

Hossay Abas
1H NMR and 13C NMR dataset. Compound 27

(2,4-Dimethoxyphenyl)((2S,3S,3aS,4S,9bR)-7-methoxy-2,4-bis(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-4H-furo[3,2-c]chromen-3-yl)methanone

Hossay Abas
1H NMR, 13C NMR and 2D NMR's dataset. Compound 29

Ethane test

Matthew Harvey
Gaussian Calculation

Search for Cl(-) interactions with aryl rings and Aryl C-H bonds.

Henry Rzepa
Search query for use with Conquest and the CSD.

poiar precursor TS

Henry Rzepa
Gaussian Calculation

poiar precursor, triflate reactant

Henry Rzepa
Gaussian Calculation

Cyclopentanone, Formed, C2 symmetry, NBO analysis

Henry Rzepa
Gaussian Calculation

Cyclopentanone, unformed, no symmetry, NBO analysis

Henry Rzepa
Gaussian Calculation

poiar precursor, triflate product

Henry Rzepa
Gaussian Calculation

Cyclopentanone, unformed amine-imine, +0.7 kcal/mol.

Henry Rzepa
Gaussian calculation (B3LYP+GDBJ/Def2-TZVPP/SCRF=ethanol) of total free energy ÎG298 = -845.698752, relative free energy +0.7 kcal/mol

MR-186 chloroform, conformation 1

Henry Rzepa
Gaussian Calculation

ENE_eReactant_2 (opt freq)

Bethan Coulson
Gaussian Calculation

ENE_e2ndTS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

The challenges in curating research data: one case study.

Henry Rzepa
A search query for the bicarbonate anion.

VITGIP (doubly pi complexed CO2) wfn

Henry Rzepa
Gaussian Calculation

MR-180 chloroform, conformation 2; lowest systematic MM

Henry Rzepa
Gaussian Calculation

test 2

Matthew Harvey
test 2

ctapic 2

Matthew Harvey
cat-if

cat pic 1

Matthew Harvey
cat-if 1

Registration Year

  • 2017
    1,416

Resource Types

  • Dataset
    1,416

Affiliations

  • Imperial College London
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  • Cardiff University
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    1
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