1,621 Works

Di-axial , ion pair isomerisation TS

Henry Rzepa
Gaussian Calculation

catpic

Matthew Harvey
catpci

test

Matthew Harvey
test

3,4,5-Trifluorophenylboroxine benzylamine complex

Henry Rzepa
_database_code_depnum_ccdc_archive 1551620

Conf5 wB97XD/Def2-TZVPP VCD NMR

Henry Rzepa
Gaussian Calculation

test

Matthew Harvey
testy mctestface

test

Matthew Harvey
testy mctestface

Fluorine_Tosyl_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Cubane_OMe_Ph_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Ethane test

Matthew Harvey
Gaussian Calculation

Ethane test

Matthew Harvey
Gaussian Calculation

Ethane test

Matthew Harvey
Gaussian Calculation

HMTD Hexamethylenetriperoxidediamine D3 NBO wiberg 2+

Henry Rzepa
Gaussian Calculation

Bromine_Tosyl_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

O_Tosyl_isoTS_3 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Cubane_iso2 (opt ts freq)

Bethan Coulson
Gaussian Calculation

IRC_Xii_1 (IRC) good but short

Bethan Coulson
Gaussian Calculation

PCHT_short dodecamer TD M062X 631Gdp

Rolf Andernach
Gaussian Calculation

11B 3 (bridging O)

Henry Rzepa
Gaussian Calculation

mj-harvey/test version 0.1.0

Matthew Harvey

TITLE 3

Matthew Harvey
DESC 3

isoP_Tosyl_Reactant_2 (opt freq)

Bethan Coulson
Gaussian Calculation

HMTD Hexamethylenetriperoxidediamine D3 NBO

Henry Rzepa
Gaussian Calculation

An example dataset

Matthew Harvey
This is an example of a dataset

Neutral reactant, CN contraction

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2018
    1,621

Resource Types

  • Dataset
    1,285
  • Collection
    276
  • Text
    37

Affiliations

  • Imperial College London
    1,417