808 Works

4bc, Methyl 1-(4-chlorophenyl)aziridine-2-carboxylate

Silvia Diez-Gonzalez
Data for aziridine 4bc

6ia, 1,1'-{5-[(Mesitylamino)methyl]-D2-pyrazolin-3,5-diyl}bis(ethan-1-one)

Silvia Diez-Gonzalez
Data for pyrazoline 6ia

6ja, Methyl 3-{[(3,5-diacetyl-D2-pyrazolin-5-yl)methyl]amino}thiophene-2-carboxylate

Silvia Diez-Gonzalez
Data for pyrazoline 6ja

10nf, 4-{4-[2-(Phenylsulfonyl)ethyl]-1H-1,2,3-triazol-1-yl}benzonitrile

Silvia Diez-Gonzalez
Data for triazole 10nf

3nd', 4-(5-Acetyl-5-methyl-D2-1,2,3-triazolin-1-yl)benzonitrile

Silvia Diez-Gonzalez
Data for triazoline 3nd'

Michael 1,4 addition, Reactant wB97XD/Def2-TZVPP with one formyl group replaced by nitro G = -606.769958

Henry Rzepa
Gaussian Calculation

6ca: 1,1'-(5-{[(4-Methoxyphenyl)amino]methyl}-D2-pyrazolin-3,5-diyl)bis(ethan-1-one)

Silvia Diez-Gonzalez
Data for pyrazoline 6ca

6dc: Dimethyl 5-{[(4-isopropylphenyl)amino]methyl}-D2-pyrazolin-3,5-dicarboxylate

Silvia Diez-Gonzalez
Data for pyrazoline 6dc

4dc: methyl 1-(4-isopropylphenyl)aziridine-2-carboxylate

Silvia Diez-Gonzalez
Data for aziridine 4dc

4ec: methyl 1-(3-(trifluoromethyl)phenyl) aziridine-2-carboxylate

Silvia Diez-Gonzalez
Data for aziridine 4ec

Michael 1,4 addition, Reactant wB97XD/Def2-TZVPP with one formyl group replaced by methoxy G = -516.742828

Henry Rzepa
Gaussian Calculation

I24 b3lyp+GD3BJ/Def2-TZVPPD+PP + water, constrained to 74.1

Henry Rzepa
Gaussian Calculation

Michael 1,4 addition, G = TS2, S-C formation, wB97XD/Def2-TZVPP Tolylthio IRC

Henry Rzepa
Gaussian Calculation

Michael 1,4 addition, G = Reactant S-C formation, wB97XD/Def2-TZVPP Tolylthio NH3 G = -994.543630

Henry Rzepa
Gaussian Calculation

Imperial College London YouGov Covid 19 Behaviour Tracker Data Hub

Sarah Jones
This is the data repository 16 April 2020 for the Imperial College London YouGov Covid 19 Behaviour Tracker Data Hub. The Institute of Global Health Innovation (IGHI) at Imperial College London and YouGov Plc have partnered to gather global insights on people’s behaviours in response to COVID-19. The research will cover 29 countries, interviewing around 21,000 people each week. It is designed to provide behavioural analysis on how different populations are responding to the pandemic,...

C2 CCSD(T)/Def2-SVP/DCM E = -75.6569884, G = -75.671046

Henry Rzepa
Gaussian Calculation

CH3-I-CC CCSD(T)/Def2-TZVPP/SCRF=DCM E = -412.8437462

Henry Rzepa
Gaussian Calculation

CH3-I-CC CCSD(T)/Def2-TZVPPD/SCRF=DCM ΔG = -412.837278, ΔΔG = 42.5 + 4.6 = 47.1

Henry Rzepa
Gaussian Calculation

The strongest bond in the universe: revisited ten years on.

Henry Rzepa
CCSD(T)/Def2-TZVPP calculations

Compound 1B

Henry Rzepa
Gaussian 16 calculations

Compound 7B

Henry Rzepa
Gausian 16 calculation

Window artwork

Henry Rzepa

Benzene 7A1g UCCSD/Def2-SVP Kekule B2u mode = 1361 cm-1

Henry Rzepa
Gaussian 16 calculation

CBD 5B1g Quintet Def2-TZVPP Kekule mode B2g 1177 cm-1

Henry Rzepa
Gaussian Calculation

Benzene 1A1g CCSD/Def2-TZVPP Kekule B2u mode = 1309 cm-1

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2020
    808

Resource Types

  • Dataset
    808

Affiliations

  • Imperial College London
    808
  • University of Oxford
    11
  • University of Cambridge
    4
  • University of Exeter
    4
  • University of Southampton
    3
  • University of Leeds
    3
  • University of Birmingham
    3
  • London School of Hygiene & Tropical Medicine
    2
  • Shell (Netherlands)
    2
  • Ghent University
    2