5,383 Works

multiple file upload 1

Matthew Harvey
multiple file upload 1

embargoed 1

Matthew Harvey

embargoed 1

Matthew Harvey

embargoed 1

Matthew Harvey

embargoed 1

Matthew Harvey

embargoed 2

Matthew Harvey
embargo test

C9H15NO6

Henry S Rzepa
blog

C 1 H 3 F 1 -2

Henry S Rzepa
# freq wb97xd/gen scrf=(cpcm,solvent=water) opt geom=connectivity inte

O2(2+)

Henry S Rzepa & Henry S Rzepa
blog

C 1 H 4 -2

Henry S Rzepa
# wB97XD/gen pop(nboread,savenbos) scrf(cpcm,solvent=water) integral=(

F 3 N 1 S 1

Henry S Rzepa
# wB97XD/Def2TZVP opt freq output=wfn pop(savenbos)

C 9 H 16 Cl 1 N 1 O 6

Henry S Rzepa
blog

F 2 N 1 P 1

Henry S Rzepa
# wB97XD/Def2TZVP opt output=wfn pop(savenbos)

Test

Wouter Mooij
Test

C5H6

Henry S Rzepa
blog

C 2 H 6 Cr 2 N 4

Henry S Rzepa
# CASSCF(10,10)/6-311G(d) output=wfn pop=NO density=current scf(conver

C18H30Br6

Henry S Rzepa
Genaev

C 60 H 74 Sn 2

Henry S Rzepa & Henry S Rzepa
blog

Chempound@Imperial-chemistry

Henry Rzepa

dataset 1

Matthew Harvey
a test commandline deposition

dataset 1

Matthew Harvey
a test commandline deposition

QTAIM Analysis for C2

Henry Rzepa
A CASSCF(12,12)/Def2-TZVPP calculation, with geometry optimisation of C2.

CN(1+)

Henry S Rzepa & Henry S Rzepa
blog

Multiple file upload test 1

Matthew Harvey
multiple file upload test 1

Transition states for deprotonation of 6-nitro-1,3-dimethylindolin-2-one.

Henry Rzepa
KIE calculated using the B3LYP+D3/Def2-TZVPP/SCRF=water method

Registration Year

  • 2016
    5,383

Resource Types

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  • Dataset
    1,547
  • Text
    15

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  • Imperial College London
    1,615