3D: ShowHide. PrintHelp
WEO2c 3D Models relating to Quantum mechanical simulations.
SystemaGaussian Keywords usedInput fileOutput fileshort DOIb
aClick on any system to load a 3D-coordinate model. bA digital repository identifier (DOI), resolved as e.g. http://doi.org/zm5 cThis FAIR datatable is assigned the persistent identifier doi:10.6084/m9.figshare.1293562; shortdoi:znk as recommended in the Joint Declaration of Data Citation Principles
18 Taxol-dithiane derivative
Show 1H NMR,13C NMR,
b3lyp/6-31g(d,p) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 opt nmr freq(vcd) output=wfn 177853.gjf177853.log zm5
18 Taxol-dithiane derivative (high accuracy)
with superimposed NCI surface
b3lyp/6-31g(d,p) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 integral=(acc2e=12,grid=ultrafine) opt nmr freq(vcd) output=wfn 177851.gjf177851.log zm6
(R,R)-2,2'-difluorostilbene oxide
Show 1H NMR,13C NMR, VCD
B3LYP/6-31g(d,p) scrf(cpcm,solvent=chloroform) EmpiricalDispersion=GD3 opt freq(vcd) NMR 177850.gjf177850.logzm4
(R,R)-2,2'-difluorostilbene oxide, optical rotationCAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,solvent=chloroform) CPHF=RdFreq 177852.gjf177852.log zm3