WB97xd/aug-cc-pvdz
DOI: 10.14469/hpc/9861 Metadata
Created: 2021-10-27 13:48
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 WB97xd/aug-cc-pvdz level.
Embargo
Access code: eg5a-92na
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10394 | 3.1 - References and output files |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8639 | THF-C6F6-wb97xd-augpvdz |
| 10.14469/hpc/8635 | DMSO-C6F6-wb97xd-augpvdz |
| 10.14469/hpc/8943 | C6H5F-H2O-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9306 | Fluoroform-Toluene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8955 | Fluoromethane-Benzene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8961 | THF-C6H5F-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9541 | Octafluorocyclobutane-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8903 | (E)-1-fluoroprop-1-ene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8913 | C6H5F-CCl4-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8925 | (Z)-1-fluoroprop-1-ene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8935 | Fluoromethane-Acetone-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8895 | C6H5F-Benzene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8886 | Acetonitrile-C6H5F-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8946 | C6H5F-Cyclohexane-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8968 | Fluoromethane-chloroform-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9548 | 1,1,1-trifluoroethane-DCM-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9552 | p-C6H4F2-hexane-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9560 | p-C6H4F2-heptane-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9365 | Fluoroform-Benzene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8984 | FCH2CN-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8992 | 3-fluoroprop-1-ene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8994 | 1,2-difluoroethyne-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9005 | CF3Cl-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9013 | Chloroform-CFCl2CFCl2-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9568 | p-C6H4F2-DMF-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9169 | C6H5CF3-THF-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8782 | 2-fluoro-2-methylpropane-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8784 | Fluoroethane-Chloroform-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9573 | p-C6H4F2-Chloroform-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9175 | C6H5CF3-Acetonitrile-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9577 | p-C6H4F2-CCl4-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9029 | DCM-CFCl2CFCl2-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9582 | p-C6H4F2-Acetonitrile-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9183 | C6H5CF3-Chloroform-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9391 | p-C6H4F2-THF-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8580 | H2O-CF3COOH-wb97xd-augpvdz |
| 10.14469/hpc/8593 | MeOH-CF3COOH-wb97xd-augpvdz |
| 10.14469/hpc/8601 | CF4-wb97xd-augpvdz |
| 10.14469/hpc/8574 | Dichloromethane-CF3COOH-wb97xd-augpvdz |
| 10.14469/hpc/8570 | Acetone-CF3COOH-wb97xd-augpvdz |
| 10.14469/hpc/8628 | Benzene-C6F6-wb97xd-augpvdz |
| 10.14469/hpc/8622 | Acetonitrile-C6F6-wb97xd-augpvdz |
| 10.14469/hpc/8617 | MeOH-C6F6-wb97xd-augpvdz |
| 10.14469/hpc/8824 | Fluoroethane-o-DCB-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9315 | Fluoroform-THF-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9192 | C6H5CF3-DCM-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9297 | 1,1,1-trifluoroethane-THF-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9324 | Fluoroform-MeOH-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9332 | Fluoroform-DMSO-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9586 | (CF3)2CO-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9640 | 2,2,2-trifluoroacetyl fluoride-DCM-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9642 | perfluoroprop-1-ene-Benzene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9645 | perfluoroprop-1-ene-Acetone/wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8872 | C6H5F-Chloroform-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9470 | p-C6H4F2-heptane-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9633 | perfluoroprop-1-ene-Diethylether-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8863 | C6H5F-DCM-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9626 | 2,2,2-trifluoroacetyl fluoride-Acetone-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8854 | C6H5F-DMSO-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9350 | Fluoroform-Acetonitrile-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9340 | Fluoroform-Acetone-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9593 | p-C6H4F2-Acetone-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8822 | Fluoroethane-diethylether-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9602 | difluoro(phenyl)borane-hexan-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9216 | C6H5CF3-DMF-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9613 | CF3CCCF3-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/8840 | Fluoromethane-DMSO-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9615 | allyldifluoroborane-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9616 | difluoro(phenyl)borane-Chrlorform-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9225 | C6H5CF3-o-DCB-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9419 | Fluoroform-DCM-wb97xd/aug-cc-pvdz |