1,442 Works

XI(L) - M062X as per Table S5

Charles ROMAIN
Gaussian Calculation

OC: Reactant, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.856192

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; ωB97XD/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=120

Henry Rzepa
Gaussian Calculation. Highest energy atropisomer of D2 symmetry.

HCPCH (-) WFN

Henry Rzepa
Gaussian Calculation

MeCSCMe WFN

Henry Rzepa
Gaussian Calculation

MeCAr(2+)CMe linear WFN

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Reactant, trans + HCl, p=NH2 -1324.254478

Henry Rzepa
Gaussian Calculation

CMe3F(2-) Def2-TZVPPD WFN

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Reactant, p=CN -900.304397

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS, trans, p=CN -900.270442, 21.3

Henry Rzepa
Gaussian Calculation

TI2, -1390.023362 (+19.0) 10.14469/hpc/3564, Ph

Henry Rzepa
Gaussian Calculation

CMe3F(1-) Def2-TZVPPD, WFN

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS2, trans + HCl, p=Cl -1728.500877, -1.17 lower than TS1

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=OMe -1383.416033

Henry Rzepa
Gaussian Calculation

TMS wB97XD/Def2-TZVPPD Water

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; cam-b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, ORD @400nm 380nm 360nm 340nm 320nm 300nm

Henry Rzepa
Gaussian Calculation

1,2,2,3-tetrakis(2,4,6-triisopropylphenyl)-2H-trisilirene, triplet, G= -4003.428053 DG = 8.4 kcal/mol, compound 3a.

Henry Rzepa
Gaussian Calculation

Reactant 114, b3lyp+GD3BJ/6-311++G(d,p) 353 -933.498551

Henry Rzepa
Gaussian Calculation

Reactant 114, wB97XD/6-311++G(d,p) 353 -933.087723

Henry Rzepa
Gaussian Calculation

Product TS114, b3lyp+GD3BJ/6-311++G(d,p) T=353 -933.516172

Henry Rzepa
Gaussian Calculation

Product TS114, b3lyp/6-311++G(d,p) T=353 -933.441045

Henry Rzepa
Gaussian Calculation

Product, TS214b, 353 b3lyp+gd3bj/6-311++G(d,p) -933.596264

Henry Rzepa
Gaussian Calculation

Reactant 114, b3lyp+GD3BJ/6-311++G(d,p) 353 alkene component -309.668186 = -933.507553

Henry Rzepa
Gaussian Calculation

TS114, wB97XD/6-311++G(d,p) -933.041544

Henry Rzepa
Gaussian Calculation

Borate amidation. Reactant of the catalyst regeneration with acetic acid -1115.971504

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2018
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