figshare
Browse
1/1
5 files

Gaussian Job Archive for C18H23NO3

Download all (3.76 MB)
dataset
posted on 2013-07-25, 16:25 authored by Nicholas MasonNicholas Mason
Archive of work produced using the resources of the Imperial College High Performance Computing Service.

History

Usage metrics

    Categories

    Keywords

    InChI=1S/C11H17NO2.C7H6O/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9;8-6-7-4-2-1-3-5-7/h5,10H,1-4,6-8H2,(H,13,14);1-6H/t10-;/m0./s1b3lyp/TZVPopt=(calcfc,ts,noeigentest,tight)FreqRB3LYP/TZVPGenChkSCRF=CheckGuess=TCheckGeom=AllCheck#PC18H23NO3OC(=O)[C@@H]1CCCN1[C]1[CH]CCCC1.[CH]([O])c1ccccc1InChIKey=KQPDMUAGXCXOOH-PPHPATTJSA-Nint=grid=ultrafinOrganic Chemistry

    Licence

    CC BY 4.0

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC