WEO2c 3D Models relating to Quantum mechanical simulations. | ||||
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Systema | Gaussian Keywords used | Input file | Output file | short 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.gjf | 177853.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.gjf | 177851.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.gjf | 177850.log | zm4 |
(R,R)-2,2'-difluorostilbene oxide, optical rotation | CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,solvent=chloroform) CPHF=RdFreq | 177852.gjf | 177852.log | zm3 |