1,432 Works

Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1555.661393

Henry Rzepa
Gaussian Calculation

iPr TS3 (24)

Natnicha Limpaitoon
TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1441.4132, ΔΔG = 7.84

iPr TS2 (1 Me facing towards Ad)

Natnicha Limpaitoon
TS2, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1673.4407

tBu reactant (4)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1712.710786

iPr TS2 (2 Me rotated towards Ad) (13)

Natnicha Limpaitoon
TS2, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1673.4412 ΔΔG = 6.77

Et TS2 (12)

Natnicha Limpaitoon
TS2, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1634.1805 ΔΔG = 4.71

Ad reactant (5)

Natnicha Limpaitoon
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1944.735003

Py-CC-OPh 1,2-dimerisation, Def2-TZVPPD, SCRF=DCM, G = -631.024907 => -631.024878

Henry Rzepa
Gaussian Calculation

Di-Et3C-cyclopropenylidene dimerisation G = -1329.320538 DG = 15.2

Henry Rzepa
Gaussian 16 calculation

Di-t-Butyl-cyclopropylidene dimerisation, exo, C2h

Henry Rzepa
Gaussian Calculation

1-cyclopentyl-3-(2-isopropyl-5-methylphenoxy)propan-2-one

Lu Qian
0.749 g of thymol and 0.714 g of Cyclopentylacetic acid was measured out. In a round bottom flask with a magnetic stirrer bar, 15mL of acetonitrile, 0.5 mmol of DMAP and 6.5 mmol of EDC·HCl was added. Then the acid and thymol were added add with the aid of acetonitrile (10 mL) each. Heater and stirring was turned on after the condenser was set to run (100 °C). TLC assessments were carried out every hour...

Derek Barton talking about molecular modelling

Henry Rzepa

OpenFOAM Implementation of a model for the isobaric evaporation of pure cryogenic liquids

Felipe Huerta
Supplementary Material for the research article "CFD modelling of the isobaric evaporation of cryogenic liquids in storage tanks" by Felipe Huerta and Velisa Vesovic.

LEDXEX mod

Henry Rzepa
Gaussian Calculation

William Henry Perkin: The site of the factory and the grave.

Henry Rzepa

CpCoCCCoCP dimer C2v G = -3228.336036

Henry Rzepa
Gaussian Calculation

Ph-Stevens, 1,2 with inversion \"allowed\" UHF IRC

Henry Rzepa
Gaussian Calculation

5-formyl-2-methoxyphenyl cyclohexanecarboxylate

Colin Chow
Isovanillin (0.005 mol, 0.7 g) was added to cyclohexanecarboxylic acid (0.0055 mol, 0.8 g) and dissolved in 34 mL acetonitrile with 1.1 g EDC.HCl and 0.0611 g DMAP. Reaction flask was heated under reflux for one hour. 20 mL hexane was added to mixture, then washed with 1 M aqueous HCl 20 mL x2, 10%wt aqueous sodium bicarbonate 20 mL x2, distilled water 20 mL x1, brine 20 mL x2, and dried using MgSO4. Mixture...

Dimethyl ketal hydrolysis , 8-ring ketal to enol TS1 hydroxyl anion, G = -576.158259

Henry Rzepa
Gaussian Calculation

Ph-Stevens, 1,2 Product

Henry Rzepa
Gaussian Calculation

Ph-Stevens, Reactant, 1,2 with retention \"forbidden\", RHF, Def2-SVP, water, G = -522.802526

Henry Rzepa
Gaussian Calculation

Dimethyl ketal hydrolysis using water, 8-ring ketal to enol TS1 Def2-TZVPPD, G = -577.351147

Henry Rzepa
Gaussian Calculation

Ph-Stevens, 1,2 with inversion \"allowed\" UHF TS for C-N bond formation G = -522.799570

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2021
    1,432

Resource Types

  • Dataset
    1,432

Affiliations

  • Imperial College London
    1,432
  • University of Cambridge
    4
  • University of Oxford
    4
  • Yale University
    3
  • University of Exeter
    3
  • Estación Biológica de Doñana
    2
  • Zhejiang University
    2
  • University of Sussex
    2
  • University of Notre Dame
    2
  • University of Georgia
    2