figshare
Browse
1/1
5 files

Gaussian Job Archive for C6H14O5

Download all (1.71 MB)
dataset
posted on 2015-11-10, 17:42 authored by Henry S. RzepaHenry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.

History

Usage metrics

    Categories

    Keywords

    InChI=1S/C4H9O2.C2H3O2.H2O/c1-6-4-2-3-5;1-2(3)4;/h5H,1-4H2;1H3;1H2InChIKey=HTNWVNLUSXRHMQ-UHFFFAOYSA-NC(CCO)O[CH2].O.O=C(C)[O]C6H14O5opt(calcall,ts,noeigentest,cartesian)wB97XD/6-311G(d,p)scrf=(cpcm,Organic Chemistry

    Licence

    CC BY 4.0

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC