1,349 Works

(P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=125

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Reactant, trans, p=NH2 -863.389984

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS, trans, p=NH2 -863.366058 15.01

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Reactant, trans + HCl, p=Cl -1728.519744

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=Cl -1728.500173

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=H IRC

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=NO2 -1473.452751 18.24

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=NH2, Def2-TZVPPD -1324.254361

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; cam-b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, ORD @ 520nm 450nm 480nm 460nm 440nm 420nm

Henry Rzepa
Gaussian Calculation. Highest energy atropisomer of D2 symmetry

(M,R,R,R,R)-4, m062x/6-311+G(d,p)/SCRF=chloroform, D2-symmetry, nstates=120

Henry Rzepa
Gaussian Calculation. The lowest energy atropisomer of four.

(M,R,R,R,R)-4, m062x/6-311+G(d,p)/SCRF=chloroform, ORD @ 400nm 380nm 360nm 340nm 320nm 300nm

Henry Rzepa
Gaussian Calculation

Carbene, closed form G=-1065.678514, -1.98

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Reactant, trans + HCl, p=Cl HCl form, rotated -1728.518693

Henry Rzepa
Gaussian Calculation

Borate amidation. TI1 formed from two reactants -1135.376392 ΔΔG = 0.0

Henry Rzepa
Gaussian Calculation

Borate amidation. TS3, dissociation of amide from borate to form product, -1135.382718 ΔΔG -3.96

Henry Rzepa
Gaussian Calculation

borate amidation. Separated reactants G = -1135.372176 ΔΔG +2.66

Henry Rzepa
Gaussian Calculation

Borate amidation. TS1', PT for N to B-O-B bridging oxygen, IRC

Henry Rzepa
Gaussian Calculation

Viewing and re-using Computational, Spectroscopic and Crystallographic FAIR Data

Henry Rzepa
Brief information about viewing chemical datasets

Al.Ru N2

Samantha Lau
ChemDraw

Zn.Ru H2

Samantha Lau
ChemDraw

Computed Co-ordinates of heterobimetallics

Samantha Lau
xyz file

Proton abstraction from 1: X=Cl

Henry Rzepa
Gaussian Calculation

Proton abstraction from 1: X=OH

Henry Rzepa
Gaussian Calculation

Borate amidation. TS1, N to O PT wB97XD TS -1134.910072

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Product, cis + HCl, p=CN -1361.175764

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