B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/9858 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/aug-cc-pvdz level.
Embargo
Access code: ffcp-2g64
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10394 | 3.1 - References and output files |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8917 | C6H5F-H2O-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9282 | 1,1,1-trifluoroethane-THF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9300 | Fluoroform-Toluene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8947 | C6H5F-DMSO-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/8949 | C6H5F-DMSO-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9318 | Fluoroform-MeOH-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9327 | Fluoroform-DMSO-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8898 | (E)-1-fluoroprop-1-ene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8907 | C6H5F-CCl4-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8920 | (Z)-1-fluoroprop-1-ene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8921 | (Z)-1-fluoroprop-1-ene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8928 | Fluoromethane-Acetone-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8889 | C6H5F-Benzene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9543 | C6F6-DMSO-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8972 | 1,2-difluoroethyne-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9544 | C6F6-Acetonitrile-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9546 | CF3COOH-MeOH-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9556 | p-C6H4F2-heptane-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8978 | FCH2CN-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8987 | 3-fluoroprop-1-ene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8775 | Fluoroethane-Chloroform-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8998 | CF3Cl-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9564 | p-C6H4F2-DMF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9017 | Chloroform-CFCl2CFCl2-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9170 | C6H5CF3-Acetonitrile-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8786 | 2-fluoro-2-methylpropane-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9579 | p-C6H4F2-Acetonitrile-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9178 | C6H5CF3-Chloroform-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9383 | p-C6H4F2-THF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9186 | C6H5CF3-DCM-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9589 | (CF3)2CO-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9393 | p-C6H4F2-hexane-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9267 | C6F6-DMSO-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9264 | C6F6-THF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9269 | C6F6-DMSO-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9273 | CF4-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8835 | Fluoromethane-DMSO-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8827 | Fluoroethane-o-DCB-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8815 | Fluoroethane-diethylether-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9276 | CF3COOH-Acetone-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9277 | CF3COOH-H2O-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9284 | 1,1,1-trifluoroethane-DCM-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9292 | C6F6-Benzene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9291 | CF3COOH-DCM-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9309 | Fluoroform-THF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9569 | p-C6H4F2-Chloroform-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8880 | Acetonitrile-C6H5F-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9639 | perfluoroprop-1-ene-Diethylether-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8866 | C6H5F-Chloroform-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9646 | Octafluorocyclobutane-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8875 | THF-C6H5F-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9630 | perfluoroprop-1-ene-Benzene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8857 | C6H5F-DCM-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9638 | perfluoroprop-1-ene-Acetone/B3LY+GD3BJP/aug-cc-pvdz |
| 10.14469/hpc/8848 | C6H5F-Cyclohexane-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9622 | 2,2,2-trifluoroacetyl fluoride-Acetone-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9230 | C6H5CF3-THF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9353 | Fluoroform-DCM-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9341 | BF3*THF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9195 | C6H5CF3-DMF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9345 | Fluoroform-Acetone-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9372 | Fluoroform-Acetonitrile-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9359 | Fluoroform-Benzene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9346 | BF3*THF-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9595 | p-C6H4F2-Acetone-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9398 | p-C6H4F2-CCl4-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9598 | difluoro(phenyl)borane-hexan-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9603 | difluoro(phenyl)borane-Chrlorform-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9610 | CF3CCCF3-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9413 | 2,2,2-trifluoroacetyl fluoride-DCM-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9219 | C6H5CF3-o-DCB-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9220 | C6H5CF3-o-DCB-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8844 | Fluoromethane-chloroform-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9618 | allyldifluoroborane-B3LYP+GD3BJ/aug-cc-pvdz |