1,349 Works

OC: Reactant, part 2 -292.363867

Henry Rzepa
Gaussian Calculation

Fluoridation, TS using O 6-311_G(d,p) -1566.740543 =23.0 IRC

Henry Rzepa
Gaussian Calculation

Fluoridation, reactant using S 6-311_G(d,p) -1889.754050

Henry Rzepa
Gaussian Calculation

Fluoridation, TS using O 6-311_G(d,p) -1566.740543 =23.0

Henry Rzepa
Gaussian Calculation

OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2493.029335 => 1S2S3R

Henry Rzepa
Gaussian Calculation

OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2493.028376 => 1S2R3R

Henry Rzepa
Gaussian Calculation

OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-R,R-S-prolinol =C-Cl -2493.038743 => 1R2R3S

Henry Rzepa
Gaussian Calculation

Ether Series - Metrenova Files

Karim Bahou
(KB487) Allyl-Allyl 1 mol% 0.1 M; (KB488) Allyl-Allyl 0.1 mol% 0.1 M; (KB489) Allyl-Prenyl 1 mol% 0.1 M; (KB497) Allyl-Prenyl 0.1 mol% 0.1 M.

Cr4 Me8 YQC convergence, triplet, Cs, TPSSh Def2-TZVPP NBO

Henry Rzepa
Gaussian Calculation

3Br2 + 2,4,6-tributylbenzene in CCl4, CH TS GD3BJ

Henry Rzepa
Gaussian Calculation

IVa'-TS

Charles ROMAIN
Gaussian Calculation

IRC: IIIb-TS

Charles ROMAIN
Gaussian Calculation

3Br2 + 2,4,6-tributylbenzene in CCl4, Reactant, GD3BJ Def2-TZVPP -16149.136167

Matthew Harvey
Gaussian Calculation

Ammoniaborane, wB97XD/aug-cc-pvdz, thf

Henry Rzepa
Gaussian Calculation

Ammoniaborane, b3lyp+GD3BJ/aug-cc-pvdz, thf

Henry Rzepa
Gaussian Calculation

(R)-2-(2-chlorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one, methanol

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, di-cation, VCD, NMR ΔG = -3294.648432

Henry Rzepa
Gaussian Calculation

BF3. Et2O in acetone, wB97XD/aug-pcSSeg-1, B Isotropic = 102.4663

Henry Rzepa
Gaussian Calculation

BF3. Et2O in methanol, wB97XD/aug-pcSSeg-1, B Isotropic = 102.4836

Henry Rzepa
Gaussian Calculation

1-methyl-2-phenyl-1,3,2-diazaborinane, wB97Xd/aug-cc-pvdz/benzene

Henry Rzepa
Gaussian Calculation

1-methyl-2-phenyl-1,3,2-diazaborinane, wB97Xd/aug-pCSSeg-1/benzene

Henry Rzepa
Gaussian Calculation

(R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride water, wB97Xd/aug-cc-pvdz/water

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; TPSSh/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=150

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=NH2 -1324.248061

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2018
    1,349

Resource Types

  • Dataset
    1,349

Affiliations

  • Imperial College London
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