B3LYP/def2svpp
DOI: 10.14469/hpc/9860 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/def2svpp level.
Embargo
Access code: 9z9k-mghp
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10394 | 3.1 - References and output files |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8634 | Benzene-C6F6-B3LYP-def2svpp |
| 10.14469/hpc/9280 | 1,1,1-trifluoroethane-THF-B3LYP/def2svpp |
| 10.14469/hpc/8919 | (Z)-1-fluoroprop-1-ene-B3LYP/def2svpp |
| 10.14469/hpc/8937 | Fluoromethane-Benzene-B3LYP/def2svpp |
| 10.14469/hpc/8948 | C6H5F-DMSO-B3LYP/def2svpp |
| 10.14469/hpc/9317 | Fluoroform-MeOH-B3LYP/def2svpp |
| 10.14469/hpc/8897 | (E)-1-fluoroprop-1-ene-B3LYP/def2svpp |
| 10.14469/hpc/8906 | C6H5F-CCl4-B3LYP/def2svpp |
| 10.14469/hpc/8927 | Fluoromethane-Acetone-B3LYP/def2svpp |
| 10.14469/hpc/8916 | C6H5F-H2O-B3LYP/def2svpp |
| 10.14469/hpc/8888 | C6H5F-Benzene-B3LYP/def2svpp |
| 10.14469/hpc/8971 | 1,2-difluoroethyne-B3LYP/def2svpp |
| 10.14469/hpc/9555 | p-C6H4F2-heptane-B3LYP/def2svpp |
| 10.14469/hpc/9563 | p-C6H4F2-DMF-B3LYP/def2svpp |
| 10.14469/hpc/8977 | FCH2CN-B3LYP/def2svpp |
| 10.14469/hpc/8986 | 3-fluoroprop-1-ene-B3LYP/def2svpp |
| 10.14469/hpc/8774 | Fluoroethane-Chloroform-B3LYP/def2svpp |
| 10.14469/hpc/9367 | Fluoroform-Acetonitrile-B3LYP/def2svpp |
| 10.14469/hpc/9004 | CF3Cl-B3LYP/def2svpp |
| 10.14469/hpc/9165 | C6H5CF3-Acetonitrile-B3LYP/def2svpp |
| 10.14469/hpc/9370 | p-C6H4F2-THF-B3LYP/def2svpp |
| 10.14469/hpc/9167 | C6H5CF3-THF-B3LYP/def2svpp |
| 10.14469/hpc/8781 | 2-fluoro-2-methylpropane-B3LYP/def2svpp |
| 10.14469/hpc/9020 | Chloroform-CFCl2CFCl2-B3LYP/def2svpp |
| 10.14469/hpc/9176 | C6H5CF3-Chloroform-B3LYP/def2svpp |
| 10.14469/hpc/9026 | DCM-CFCl2CFCl2-B3LYP/def2svpp |
| 10.14469/hpc/9583 | p-C6H4F2-Acetone-B3LYP/def2svpp |
| 10.14469/hpc/9590 | (CF3)2CO-B3LYP/def2svpp |
| 10.14469/hpc/9185 | C6H5CF3-DCM-B3LYP/def2svpp |
| 10.14469/hpc/8586 | H2O-CF3COOH-B3LYP-def2svpp |
| 10.14469/hpc/8588 | MeOH-CF3COOH-B3LYP-def2svpp |
| 10.14469/hpc/8592 | Dichloromethane-CF3COOH-B3LYP-def2svpp |
| 10.14469/hpc/8596 | CF4-B3LYP-def2svpp |
| 10.14469/hpc/8569 | Acetone-CF3COOH-B3LYP-def2svpp |
| 10.14469/hpc/8627 | Acetonitrile-C6F6-B3LYP-def2svpp |
| 10.14469/hpc/8618 | THF-C6F6-B3LYP-def2svpp |
| 10.14469/hpc/8610 | DMSO-C6F6-B3LYP-def2svpp |
| 10.14469/hpc/8612 | MeOH-C6F6-B3LYP-def2svpp |
| 10.14469/hpc/8453 | Diethylether-CFCl3-B3LYP-def2svpp |
| 10.14469/hpc/8834 | Fluoromethane-DMSO-B3LYP/def2svpp |
| 10.14469/hpc/8826 | Fluoroethane-oDCB-B3LYP/def2svpp |
| 10.14469/hpc/8818 | Fluoroethane-diethylether-B3LYP/def2svpp |
| 10.14469/hpc/9286 | 1,1,1-trifluoroethane-DCM-B3LYP/def2svpp |
| 10.14469/hpc/9308 | Fluoroform-THF-B3LYP/def2svpp |
| 10.14469/hpc/9299 | Fluoroform-Toluene-B3LYP/def2svpp |
| 10.14469/hpc/9326 | Fluoroform-DMSO-B3LYP/def2svpp |
| 10.14469/hpc/8879 | Acetonitrile-C6H5F-B3LYP/def2svpp |
| 10.14469/hpc/8874 | THF-C6H5F-B3LYP/def2svpp |
| 10.14469/hpc/8856 | C6H5F-DCM-B3LYP/def2svpp |
| 10.14469/hpc/9632 | perfluoroprop-1-ene-Benzene-B3LYP/def2svpp |
| 10.14469/hpc/8865 | C6H5F-Chloroform-B3LYP/def2svpp |
| 10.14469/hpc/8847 | C6H5F-Cyclohexane-B3LYP/def2svpp |
| 10.14469/hpc/9621 | 2,2,2-trifluoroacetyl fluoride-Acetone-B3LYP/def2svpp |
| 10.14469/hpc/9337 | Fluoroform-Acetone-B3LYP/def2svpp |
| 10.14469/hpc/9354 | Fluoroform-DCM-B3LYP/def2svpp |
| 10.14469/hpc/9194 | C6H5CF3-DMF-B3LYP/def2svpp |
| 10.14469/hpc/9395 | p-C6H4F2-Chloroform-B3LYP/def2svpp |
| 10.14469/hpc/9390 | p-C6H4F2-hexane-B3LYP/def2svpp |
| 10.14469/hpc/9358 | Fluoroform-Benzene-B3LYP/def2svpp |
| 10.14469/hpc/9397 | p-C6H4F2-CCl4-B3LYP/def2svpp |
| 10.14469/hpc/9399 | p-C6H4F2-Acetonitrile-B3LYP/def2svpp |
| 10.14469/hpc/9401 | difluoro(phenyl)borane-hexan-B3LYP/def2svpp |
| 10.14469/hpc/9410 | perfluoroprop-1-ene-Acetone/B3LYP/def2svpp |
| 10.14469/hpc/9607 | allyldifluoroborane-B3LYP/def2svpp |
| 10.14469/hpc/9409 | Octafluorocyclobutane-B3LYP/def2svpp |
| 10.14469/hpc/9406 | perfluoroprop-1-ene-Diethylether-B3LYP/def2svpp |
| 10.14469/hpc/9403 | difluoro(phenyl)borane-Chrlorform-B3LYP/def2svpp |
| 10.14469/hpc/9414 | 2,2,2-trifluoroacetyl fluoride-DCM-B3LYP/def2svpp |
| 10.14469/hpc/9612 | CF3CCCF3-B3LYP/def2svpp |
| 10.14469/hpc/9218 | C6H5CF3-o-DCB-B3LYP/def2svpp |
| 10.14469/hpc/8843 | Fluoromethane-chloroform-B3LYP/def2svpp |