1,595 Works

Frist test

Donald Craig
Gaussian Calculation

TS2 -987.122037 (+18.3) 10.14469/hpc/1905 IRC 10.14469/hpc/1907

Henry Rzepa
Gaussian Calculation

Conf8, wB97XD/Def2-TZVPP + CHCl3, VCD NMR

Henry Rzepa
Gaussian Calculation

QQQ 2

Matthew Harvey
QQQ release 2

Mes2-T6-Pt-Porphyrin TD 631Gdp

Rolf Andernach
Gaussian Calculation

TTP _ all trans _ TD 631Gdp geom opt

Rolf Andernach
Gaussian Calculation

DOO-PPV 631Gdp gd3bj geom opt

Rolf Andernach
Gaussian Calculation

DDO-PPP dodecamer cc-pvdz geom opt

Rolf Andernach
Gaussian Calculation

PPY TD 631Gdp geom opt

Rolf Andernach
Gaussian Calculation

HPPY M06-2X cc-pvdz geom opt

Rolf Andernach
Gaussian Calculation

TS3, PT -701.102368 (24.8) 10.14469/hpc/1577

Henry Rzepa
Gaussian Calculation

butadiene carbene aromatic -192.700746

Henry Rzepa
Gaussian Calculation

HPPY 631Gdp geom opt

Rolf Andernach
Gaussian Calculation

HPPY_methyl TD BMK cc-pvdz from B3LYP geometry

Rolf Andernach
Gaussian Calculation

PhPPV octamer TD 631Gdp

Rolf Andernach
Gaussian Calculation

Reactant of 2nd cycle + H2O, OH replacing NHMe, alt conformation

Henry Rzepa
Gaussian Calculation

test

Henry Rzepa
test

Reactant + 2 H2O -854.074198 (0.0) 10.14469/hpc/1612

Henry Rzepa
Gaussian Calculation

IRC_isoJ_2 (IRC)

Bethan Coulson
Gaussian Calculation

L_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoJ_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

(2R,4S)-6-benzyl-2,4-bis(2-chlorophenyl)-2H-1λ3,3,5,2λ4,4λ4-trioxadiborinine-2,4-diol

Henry Rzepa
Gaussian Calculation

N_Tosyl_TS_2 (opt ts freq)

Bethan Coulson
Gaussian Calculation

tris(2,2,2-trifluoroethyl) (butylamino)borate gauche

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2016
    1,595

Resource Types

  • Dataset
    1,595

Affiliations

  • Imperial College London
    1,595
  • University of Oxford
    6
  • Royal Botanic Gardens
    2
  • University of Groningen
    2
  • University of Manchester
    2
  • French National Centre for Scientific Research
    2
  • University College London
    2
  • Museo Nacional de Ciencias Naturales
    2
  • Zoological Society of London
    2
  • University of London
    2