figshare
Browse
1/1
6 files

Gaussian Job Archive for C15H15NOS

Download all (5.12 MB)
dataset
posted on 2014-09-22, 06:18 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/C15H15NOS/c1-11(17)16-9-7-14-13(8-10-18-14)15(16)12-5-3-2-4-6-12/h2-6,8,10,15H,7,9H2,1H3/t15-/m1/s1geom=connectivityscrf=(cpcm,solvent=chloroform)freq(vcd)optFreqRwB97XD/TZVPGenChkSCRF=CheckGuess=TCheckGeom=AllCheck#NC15H15NOSC1CN([C@@H](c2c1scc2)c1ccccc1)C(=O)CInChIKey=SXFYCEXTSBQTDQ-OAHLLOKOSA-Nwb97xOrganic Chemistry

    Licence

    CC BY 4.0

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC