B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/9857 Metadata
Created: 2021-10-27 13:46
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/aug-ccpvdz level.
Embargo
Access code: e7rn-h6k9
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10394 | 3.1 - References and output files |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8633 | Benzene-C6F6-B3LYP-augpvdz |
| 10.14469/hpc/8939 | Fluoromethane-Benzene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8950 | C6H5F-DMSO-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9328 | Fluoroform-DMSO-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8899 | (E)-1-fluoroprop-1-ene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8908 | C6H5F-CCl4-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8918 | C6H5F-H2O-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8929 | Fluoromethane-Acetone-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8890 | C6H5F-Benzene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8938 | Fluoromethane-Benzene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8973 | 1,2-difluoroethyne-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9549 | p-C6H4F2-hexane-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9557 | p-C6H4F2-heptane-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8979 | FCH2CN-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8988 | 3-fluoroprop-1-ene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8999 | CF3Cl-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8776 | Fluoroethane-Chloroform-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9565 | p-C6H4F2-DMF-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9373 | Fluoroform-Acetonitrile-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9570 | p-C6H4F2-Chloroform-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9018 | Chloroform-CFCl2CFCl2-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9171 | C6H5CF3-Acetonitrile-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8785 | 2-fluoro-2-methylpropane-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9574 | p-C6H4F2-CCl4-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9024 | DCM-CFCl2CFCl2-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9025 | DCM-CFCl2CFCl2-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9580 | p-C6H4F2-Acetonitrile-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9179 | C6H5CF3-Chloroform-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9384 | p-C6H4F2-THF-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9588 | (CF3)2CO-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9187 | C6H5CF3-DCM-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8579 | Dichloromethane-CF3COOH-B3LYP-augpvdz |
| 10.14469/hpc/8585 | H2O-CF3COOH-B3LYP-augpvdz |
| 10.14469/hpc/8589 | MeOH-CF3COOH-B3LYP-augpvdz |
| 10.14469/hpc/8597 | CF4-B3LYP-aug-cc-pvdz |
| 10.14469/hpc/8568 | Acetone-CF3COOH-B3LYP-augpvdz |
| 10.14469/hpc/8626 | Acetonitrile-C6F6-B3LYP-augpvdz |
| 10.14469/hpc/8619 | THF-C6F6-B3LYP-augpvdz |
| 10.14469/hpc/8609 | DMSO-C6F6-B3LYP-augpvdz |
| 10.14469/hpc/8613 | MeOH-C6F6-B3LYP-augpvdz |
| 10.14469/hpc/8836 | Fluoromethane-DMSO-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8832 | Fluoroethane-diethylether-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8816 | Fluoroethane-diethylether-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9278 | 1,1,1-trifluoroethane-DCM-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9281 | 1,1,1-trifluoroethane-THF-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9310 | Fluoroform-THF-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9301 | Fluoroform-Toluene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9319 | Fluoroform-MeOH-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8876 | THF-C6H5F-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8881 | Acetonitrile-C6H5F-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8867 | C6H5F-Chloroform-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9643 | perfluoroprop-1-ene-Benzene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9647 | Octafluorocyclobutane-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8858 | C6H5F-DCM-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9635 | perfluoroprop-1-ene-Acetone/B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9637 | perfluoroprop-1-ene-Diethylether-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9226 | C6H5CF3-THF-B3LYP/aug-cc-pcdz |
| 10.14469/hpc/8849 | C6H5F-Cyclohexane-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9623 | 2,2,2-trifluoroacetyl fluoride-Acetone-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9627 | 2,2,2-trifluoroacetyl fluoride-DCM-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9334 | Fluoroform-DCM-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9344 | Fluoroform-Acetone-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9360 | Fluoroform-Benzene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9196 | C6H5CF3-DMF-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9594 | p-C6H4F2-Acetone-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9599 | difluoro(phenyl)borane-hexan-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9609 | CF3CCCF3-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9604 | difluoro(phenyl)borane-Chrlorform-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9619 | allyldifluoroborane-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/8842 | Fluoromethane-chloroform-B3LYP/aug-cc-pvdz |