808 Works

Organic Esters for detailed NMR Analysis

Henry Rzepa
1H NMR Spectra

FAIR Data Table S2. Computed energies for model systems as a system calibration

Henry Rzepa
Interactive table

CH3-I-CC M062X/Def2-TZVPPD/SCRF=DCM

Henry Rzepa
Gaussian Calculation

CC M062X/Def2-TZVPPD/CPCM=DCM

Henry Rzepa
Gaussian Calculation

CH3-I B3LYP+GD3+BJ/Def2-TZVPPD/CPCM=DCM

Henry Rzepa
Gaussian Calculation

CC B2PLYPD3/Def2-TZVPPD/CPCM=DCM

Henry Rzepa
Gaussian Calculation

Bimolecular TS C2h PBEQIDH/Def2-TZVPPD/SCRF=DCM

Henry Rzepa
Gaussian Calculation

CH3-I-CC B3LYP+GD3+BJ/Def2-TZVPPD/SCRF=DCM

Henry Rzepa
Gaussian Calculation

PhICC + CCCCCCIPh reactant, E = -1362.33225, G = -1362.175663

Henry Rzepa
Gaussian Calculation

PhICC + CCCCCCIPh 1,2 -TS Def2-SVPD/CPCM=DCM, G = -1362.136592

Henry Rzepa
Gaussian Calculation

PhICC + CCCCCCIPh 1,2 -TS with phenyl groups rotated E = -1362.2934, G = -1362.138842 (1 -ve FC) Cs symmetry =>

Henry Rzepa
Gaussian Calculation

Galvinoxyl + IPh + CC, wB97XD/Def2-SVPD SCRFG=DCM, G = -1807.542701 2 -ve FC

Henry Rzepa
Gaussian Calculation

PhICCCC + CCCCIPh, reactant, C2h, G = -1362.170263

Henry Rzepa
Gaussian Calculation

Willgerodt-Kindler TS9: IRC reverse 35 => Int7

Henry Rzepa
Gaussian Calculation

[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dication saddle=2

Henry Rzepa
Gaussian Calculation

[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion

Henry Rzepa
Gaussian Calculation

PhICC + 1,4-dihydrobenzene, Def2-SVPD G = -838.066410 IRC => acetylene

Henry Rzepa
Gaussian Calculation

PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 <S**2>= 0.3450

Henry Rzepa
Gaussian Calculation

CC-IPh + Galvinoxyl 1,2-TS, Def2-SVPD G = -1883.404654

Henry Rzepa
Gaussian Calculation

CC-IPh + PhO radical, 1,1-TS Def2-SVPD G = -911.448953 gas phase

Henry Rzepa
Gaussian Calculation

NH3 + CCIPh, Reactant, Def2-SVPD/SCRF=DCM G = -661.515175

Henry Rzepa
Gaussian Calculation

Compound 6B.

Henry Rzepa
Gaussian Calculation

[14] annulene, two electrocyclic reactions or one cycloaddition reaction, Endo WFN

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