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 HarveyTITLE 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