MP2/aug-cc-pvdz
DOI: 10.14469/hpc/9856 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
Optimization and NMR calculations at the MP2/aug-cc-pvdz level.
Embargo
Access code: qagu-7p2f
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10394 | 3.1 - References and output files |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8922 | (Z)-1-fluoroprop-1-ene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9287 | 1,1,1-trifluoroethane-DCM-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8930 | Fluoromethane-Acetone-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9293 | 1,1,1-trifluoroethane-THF-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9302 | Fluoroform-Toluene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9303 | Fluoroform-Toluene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8940 | Fluoromethane-Benzene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9311 | Fluoroform-THF-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9312 | Fluoroform-THF-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8951 | C6H5F-DMSO-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8953 | THF-C6H5F-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9321 | Fluoroform-MeOH-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8964 | Fluoromethane-Benzene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8965 | Fluoromethane-Acetone-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9329 | Fluoroform-DMSO-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8966 | Fluoromethane-chloroform-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9330 | Fluoroform-DMSO-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8967 | Fluoromethane-DMSO-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8900 | (E)-1-fluoroprop-1-ene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8901 | (E)-1-fluoroprop-1-ene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8909 | C6H5F-CCl4-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8910 | C6H5F-CCl4-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8914 | C6H5F-H2O-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8923 | (Z)-1-fluoroprop-1-ene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8931 | C6H5F-H2O-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8952 | C6H5F-DMSO-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8956 | Fluoromethane-chloroform-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8962 | Fluoromethane-Benzene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8996 | 1,2-difluoroethyne-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9000 | CF3Cl-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8976 | 1,2-difluoroethyne-wb97xd/NMR |
| 10.14469/hpc/8577 | Dichloromethane-CF3COOH-MP2-augpvdz-opt |
| 10.14469/hpc/8980 | FCH2CN-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8578 | Dichloromethane-CF3COOH-MP2-augpvdz-NMR |
| 10.14469/hpc/8981 | FCH2CN-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8989 | 3-fluoroprop-1-ene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9001 | CF3Cl-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8997 | 3-fluoroprop-1-ene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9368 | Fluoroform-Acetonitrile-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8778 | Fluoroethane-Chloroform-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8583 | H2O-CF3COOH-MP2-augpvdz-opt |
| 10.14469/hpc/9015 | Chloroform-CFCl2CFCl2-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9371 | Fluoroform-Acetonitrile-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8779 | Fluoroethane-Chloroform-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8584 | H2O-CF3COOH-MP2-augpvdz-NMR |
| 10.14469/hpc/9016 | Chloroform-CFCl2CFCl2-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8783 | 2-fluoro-2-methylpropane-MP2/aug-cc-pvdz-opt |
| 10.14469/hpc/9172 | C6H5CF3-Acetonitrile-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8590 | MeOH-CF3COOH-MP2-augpvdz-NMR |
| 10.14469/hpc/9173 | C6H5CF3-Acetonitrile-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8591 | MeOH-CF3COOH-MP2-augpvdz-opt |
| 10.14469/hpc/9023 | DCM-CFCl2CFCl2-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8788 | 2-fluoro-2-methylpropane-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9027 | DCM-CFCl2CFCl2-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9385 | p-C6H4F2-THF-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9180 | C6H5CF3-Chloroform-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8598 | CF4-MP2-aug-cc-pvdz-NMR |
| 10.14469/hpc/9181 | C6H5CF3-Chloroform-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9386 | p-C6H4F2-THF-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8599 | CF4-MP2-aug-cc-pvdz-opt |
| 10.14469/hpc/9387 | p-C6H4F2-THF-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8573 | Acetone-CF3COOH-MP2-augpvdz-opt |
| 10.14469/hpc/9188 | C6H5CF3-DCM-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9189 | C6H5CF3-DCM-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8608 | DMSO-C6F6-MP2-augpvdz-NMR |
| 10.14469/hpc/9294 | 1,1,1-trifluoroethane-THF-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9320 | Fluoroform-MeOH-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9336 | Fluoroform-DCM-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9339 | Fluoroform-Acetone-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9355 | Fluoroform-DCM-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9351 | Fluoroform-Acetone-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8614 | MeOH-C6F6-MP2-augpvdz-NMR |
| 10.14469/hpc/8615 | MeOH-C6F6-MP2-augpvdz-opt |
| 10.14469/hpc/9361 | Fluoroform-Benzene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9197 | C6H5CF3-DMF-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9198 | C6H5CF3-DMF-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9362 | Fluoroform-Benzene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8819 | Fluoroethane-diethylether-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8820 | Fluoroethane-diethylether-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/10282 | 1,1,1-trifluoroethane-DCM-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8620 | THF-C6F6-MP2-augpvdz-NMR |
| 10.14469/hpc/8828 | Fluoroethane-o-DCB-NMR/aug-cc-pvdz/OPT |
| 10.14469/hpc/8624 | Acetonitrile-C6F6-MP2-augpvdz-opt |
| 10.14469/hpc/8625 | Acetonitrile-C6F6-MP2-augpvdz-NMR |
| 10.14469/hpc/8829 | Fluoroethane-o-DCB-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8631 | Benzene-C6F6-MP2-augpvdz-opt |
| 10.14469/hpc/9412 | perfluoroprop-1-ene-Benzene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8632 | Benzene-C6F6-MP2-augpvdz-NMR |
| 10.14469/hpc/8837 | Fluoromethane-DMSO-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8638 | DMSO-C6F6-MP2-augpvdz-opt |
| 10.14469/hpc/9221 | C6H5CF3-o-DCB-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9222 | C6H5CF3-o-DCB-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8642 | THF-C6F6-MP2-augpvdz-opt |
| 10.14469/hpc/9227 | C6H5CF3-THF-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9228 | C6H5CF3-THF-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8850 | C6H5F-Cyclohexane-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8567 | Acetone-CF3COOH-MP2-augpvdz-NMR |
| 10.14469/hpc/8851 | C6H5F-Cyclohexane-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8859 | C6H5F-DCM-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8860 | C6H5F-DCM-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9500 | Octafluorocyclobutane-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9499 | perfluoroprop-1-ene-Acetone/MP2/aug-cc-pvdz |
| 10.14469/hpc/8868 | C6H5F-Chloroform-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9498 | perfluoroprop-1-ene-Acetone/MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8869 | C6H5F-Chloroform-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9467 | p-C6H4F2-hexane-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9497 | perfluoroprop-1-ene-Diethylether-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9468 | p-C6H4F2-hexane-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9496 | perfluoroprop-1-ene-Diethylether-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9469 | p-C6H4F2-heptane-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9495 | perfluoroprop-1-ene-Benzene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9471 | p-C6H4F2-DMF-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9494 | 2,2,2-trifluoroacetyl fluoride-DCM-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9472 | p-C6H4F2-DMF-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9473 | p-C6H4F2-Chloroform-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9474 | p-C6H4F2-Chloroform-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8877 | THF-C6H5F-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9475 | p-C6H4F2-CCl4-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9476 | p-C6H4F2-CCl4-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9477 | p-C6H4F2-Acetonitrile-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9478 | p-C6H4F2-Acetonitrile-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9479 | p-C6H4F2-Acetone-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8882 | Acetonitrile-C6H5F-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9480 | p-C6H4F2-Acetone-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8883 | Acetonitrile-C6H5F-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9481 | (CF3)2CO-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9482 | (CF3)2CO-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9483 | difluoro(phenyl)borane-hexan-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9484 | difluoro(phenyl)borane-hexan-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9485 | difluoro(phenyl)borane-Chrlorform-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9486 | allyldifluoroborane-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9487 | allyldifluoroborane-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9488 | difluoro(phenyl)borane-Chrlorform-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9489 | CF3CCCF3-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/8891 | C6H5F-Benzene-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9490 | CF3CCCF3-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/8892 | C6H5F-Benzene-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9491 | 2,2,2-trifluoroacetyl fluoride-Acetone-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9492 | 2,2,2-trifluoroacetyl fluoride-Acetone-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9493 | 2,2,2-trifluoroacetyl fluoride-DCM-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9501 | Octafluorocyclobutane-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9279 | 1,1,1-trifluoroethane-DCM-MP2/aug-cc-pvdz/OPT |