B3LYP+GD3BJ/def2svpp
DOI: 10.14469/hpc/9859 Metadata
Created: 2021-10-27 13:47
Last modified: 2022-04-26 13:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Optimizations and NMR calculations at the B3LYP+GD3BJ/def2svpp level.
Embargo
Access code: f9ur-cdvt
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10394 | 3.1 - References and output files |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8926 | Fluoromethane-Acetone-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9289 | CF3COOH-Acetone-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8936 | Fluoromethane-Benzene-B3LYP+B3LYP/def2svpp |
| 10.14469/hpc/9316 | Fluoroform-MeOH-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8896 | (E)-1-fluoroprop-1-ene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8904 | (Z)-1-fluoroprop-1-ene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8905 | C6H5F-CCl4-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8915 | C6H5F-H2O-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8887 | C6H5F-Benzene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8970 | 1,2-difluoroethyne-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8975 | FCH2CN-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9545 | CF3COOH-MeOH-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9554 | p-C6H4F2-heptane-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9561 | p-C6H4F2-DMF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9562 | p-C6H4F2-heptane-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9366 | Fluoroform-Acetonitrile-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8985 | 3-fluoroprop-1-ene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8773 | Fluoroethane-Chloroform-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8993 | CF3Cl-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9164 | C6H5CF3-Acetonitrile-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9166 | C6H5CF3-THF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8780 | 2-fluoro-2-methylpropane-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9019 | Chloroform-CFCl2CFCl2-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9022 | DCM-CFCl2CFCl2-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9578 | p-C6H4F2-Acetonitrile-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9177 | C6H5CF3-Chloroform-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9184 | C6H5CF3-DCM-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9394 | p-C6H4F2-Chloroform-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9265 | C6F6-THF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9266 | C6F6-MeOH-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9268 | C6F6-DMSO-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9270 | C6F6-DMSO-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9271 | C6F6-Benzene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9272 | C6F6-Acetonitrile-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9274 | CF4-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8833 | Fluoromethane-DMSO-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8817 | Fluoroethane-diethylether-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9275 | CF3COOH-DCM-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9283 | 1,1,1-trifluoroethane-THF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9288 | 1,1,1-trifluoroethane-DCM-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9290 | CF3COOH-H2O-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9298 | Fluoroform-Toluene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9307 | Fluoroform-THF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9325 | Fluoroform-DMSO-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9193 | C6H5CF3-DMF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9333 | Fluoroform-DCM-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8878 | Acetonitrile-C6H5F-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8873 | THF-C6H5F-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8864 | C6H5F-Chloroform-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8855 | C6H5F-DCM-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9629 | perfluoroprop-1-ene-Benzene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9343 | BF3*THF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9342 | p-C6H4F2-THF-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9592 | (CF3)2CO-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9389 | p-C6H4F2-hexane-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9357 | Fluoroform-Benzene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9349 | Fluoroform-Acetone-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9396 | p-C6H4F2-CCl4-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9596 | p-C6H4F2-Acetone-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9400 | difluoro(phenyl)borane-hexan-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8825 | Fluoroethane-oDCB-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9608 | CF3CCCF3-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9408 | perfluoroprop-1-ene-Acetone/B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9405 | perfluoroprop-1-ene-Diethylether-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9404 | Octafluorocyclobutane-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9402 | difluoro(phenyl)borane-Chrlorform-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9217 | C6H5CF3-o-DCB-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9415 | 2,2,2-trifluoroacetyl fluoride-DCM-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9614 | allyldifluoroborane-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8841 | Fluoromethane-chloroform-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9620 | 2,2,2-trifluoroacetyl fluoride-Acetone-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8846 | C6H5F-Cyclohexane-B3LYP+GD3BJ/def2svpp |