10.14469/HPC/444
Henry Rzepa
0000-0002-8635-8390
Imperial College London
Imperial College London
Imperial College Research Computing Service
Henry Rzepa
0000-0002-8635-8390
Imperial College London
Gaussian calculation for the transition state for the epoxidation of 1,3-di-tert-butyl allene by dimethyl dioxirane, using the keywords # wb97xd/QZVP scrf=(cpcm,solvent=acetone) opt(calcfc,ts,noeigentest,cartesian) freq integral=grid=ultrafine
TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.
Imperial College London
2016
2016-04-28 17:48:19.928921
2019-10-14 12:04:03.084250
https://data.hpc.imperial.ac.uk/resolve/?ore=444
https://data.hpc.imperial.ac.uk/resolve/?doi=444&file=1
10.14469/ch/22280
10.14469/hpc/442
InChI=1S/C11H19Br.C3H6O2/c1-10(2,3)8-7-9(12)11(4,5)6;1-3(2,4)5/h8H,1-6H3;1-2H3/t7-;/m1./s1
BCVVJEDIZGYNHV-OGFXRTJISA-N
Creative Commons: Public Domain Dedication 1.0
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