3.3 - PredictionSet-19FNMR
DOI: 10.14469/hpc/9242 Metadata
Created: 2021-10-08 13:34
Last modified: 2022-07-29 15:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Prediction set to compare all the different models.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8772 | A computational tool to accurately and quickly predict 19F NMR shifts of molecules with fluorine-carbon and fluorine-boron bonds. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/9503 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer4 |
| 10.14469/hpc/9505 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer2 |
| 10.14469/hpc/9508 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer9 |
| 10.14469/hpc/9510 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer7 |
| 10.14469/hpc/9512 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer4 |
| 10.14469/hpc/9515 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer1 |
| 10.14469/hpc/9517 | tris(2-2-2-trifluoroethyl) borate-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9504 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer3 |
| 10.14469/hpc/9506 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer1 |
| 10.14469/hpc/9507 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer2 |
| 10.14469/hpc/9509 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer8 |
| 10.14469/hpc/9513 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer5 |
| 10.14469/hpc/9511 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer6 |
| 10.14469/hpc/9514 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/aug-cc-pvdz/Conformer3 |
| 10.14469/hpc/9516 | tris(2-2-2-trifluoroethyl) borate-B3LYP/def2svpp |
| 10.14469/hpc/9527 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer1 |
| 10.14469/hpc/9528 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer2 |
| 10.14469/hpc/9533 | 1-fluoro-2-nitrobenzene-wb97xd/aug-pcSseq1 |
| 10.14469/hpc/9529 | tris(2-2-2-trifluoroethyl) borate-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9531 | tris(2-2-2-trifluoroethyl) borate-wb97xd/def2svpp |
| 10.14469/hpc/9530 | tris(2-2-2-trifluoroethyl) borate-wb97xd/aug-pcSseq1 |
| 10.14469/hpc/9532 | tris(2-2-2-trifluoroethyl) borate-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9534 | 1-fluoro-2-nitrobenzene-wb97xd/def2svpp |
| 10.14469/hpc/9535 | 1-fluoro-2-nitrobenzene-wb97xd/aug-cc-pvdz |
| 10.14469/hpc/9374 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer9 |
| 10.14469/hpc/9375 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer8 |
| 10.14469/hpc/9376 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer7 |
| 10.14469/hpc/9377 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer6 |
| 10.14469/hpc/9378 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer5 |
| 10.14469/hpc/9379 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer4 |
| 10.14469/hpc/9380 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer3 |
| 10.14469/hpc/9381 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer2 |
| 10.14469/hpc/9382 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/def2svpp/Conformer1 |
| 10.14469/hpc/9261 | 1-fluoro-2-nitrobenzene-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9262 | 1-fluoro-2-nitrobenzene-B3LYP/def2svpp |
| 10.14469/hpc/9263 | 1-fluoro-2-nitrobenzene-B3LYP/aug-cc-pvdz |
| 10.14469/hpc/9425 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer1 |
| 10.14469/hpc/9426 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer9 |
| 10.14469/hpc/9427 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer8 |
| 10.14469/hpc/9428 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer7 |
| 10.14469/hpc/9429 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer6 |
| 10.14469/hpc/9430 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer5 |
| 10.14469/hpc/9431 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer4 |
| 10.14469/hpc/9432 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer3 |
| 10.14469/hpc/9433 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer2 |
| 10.14469/hpc/9434 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-pcSseq1/Conformer1 |
| 10.14469/hpc/9970 | 100 |
| 10.14469/hpc/9435 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer7 |
| 10.14469/hpc/9971 | 90 |
| 10.14469/hpc/9436 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer4 |
| 10.14469/hpc/9972 | 88-1 |
| 10.14469/hpc/9437 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer8 |
| 10.14469/hpc/9973 | 88-3 |
| 10.14469/hpc/9438 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer5 |
| 10.14469/hpc/9974 | 88-2 |
| 10.14469/hpc/9439 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer3 |
| 10.14469/hpc/9417 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer6 |
| 10.14469/hpc/9440 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer9 |
| 10.14469/hpc/9418 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer9 |
| 10.14469/hpc/9975 | 97 |
| 10.14469/hpc/9441 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer8 |
| 10.14469/hpc/9442 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer7 |
| 10.14469/hpc/9443 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer6 |
| 10.14469/hpc/9444 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer5 |
| 10.14469/hpc/9445 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer4 |
| 10.14469/hpc/9446 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/OPT/Conformer3 |
| 10.14469/hpc/9447 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer7 |
| 10.14469/hpc/9448 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer6 |
| 10.14469/hpc/10259 | Molecule 92 |
| 10.14469/hpc/9449 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer8 |
| 10.14469/hpc/9450 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer9 |
| 10.14469/hpc/9451 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer5 |
| 10.14469/hpc/9452 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer4 |
| 10.14469/hpc/9453 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer3 |
| 10.14469/hpc/9454 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer2 |
| 10.14469/hpc/9455 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-MP2/aug-cc-pvdz/NMR/Conformer1 |
| 10.14469/hpc/9456 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer3 |
| 10.14469/hpc/9457 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer2 |
| 10.14469/hpc/9458 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer1 |
| 10.14469/hpc/9954 | trifluoro(4-fluorophenyl)borate-B3LYP+GD3BJ/Def2svpp |
| 10.14469/hpc/9459 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer9 |
| 10.14469/hpc/9955 | trifluoro(4-fluorophenyl)borate-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/9460 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer8 |
| 10.14469/hpc/9461 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer7 |
| 10.14469/hpc/9957 | 134-Aceto |
| 10.14469/hpc/9462 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer6 |
| 10.14469/hpc/9958 | 91-Acetonitrile |
| 10.14469/hpc/9463 | tris(2-2-2-trifluoroethyl) borate-MP2/aug-cc-pvdz/NMR |
| 10.14469/hpc/9959 | 91-Acetonitrile |
| 10.14469/hpc/9464 | tris(2-2-2-trifluoroethyl) borate-MP2/aug-cc-pvdz/OPT |
| 10.14469/hpc/9960 | 90-Acetonitrile |
| 10.14469/hpc/9465 | 1-fluoro-2-nitrobenzene-MP2-aug-cc-pvdz/NMR |
| 10.14469/hpc/9466 | 1-fluoro-2-nitrobenzene-MP2-aug-cc-pvdz/OPT |
| 10.14469/hpc/10688 | ZUCPOP |
| 10.14469/hpc/10686 | GABCEV |
| 10.14469/hpc/10689 | SEGNAW |
| 10.14469/hpc/10690 | SEGMUP |
| 10.14469/hpc/10701 | YOWJIG |
| 10.14469/hpc/10691 | SEGMOJ |
| 10.14469/hpc/10702 | ZUCWAY |
| 10.14469/hpc/10692 | OZOJOD |
| 10.14469/hpc/9243 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer9 |
| 10.14469/hpc/9244 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer8 |
| 10.14469/hpc/10693 | FUYDOT |
| 10.14469/hpc/9245 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer7 |
| 10.14469/hpc/10699 | CARKIR |
| 10.14469/hpc/9246 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer6 |
| 10.14469/hpc/9247 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer5 |
| 10.14469/hpc/9248 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP+GD3BJ/def2svpp/Conformer4 |
| 10.14469/hpc/9249 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/def2svpp/Conformer5 |
| 10.14469/hpc/10727 | Na6DMSO |
| 10.14469/hpc/9250 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer9 |
| 10.14469/hpc/9251 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer8 |
| 10.14469/hpc/9252 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer7 |
| 10.14469/hpc/9253 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer5 |
| 10.14469/hpc/9254 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer2 |
| 10.14469/hpc/9255 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer6 |
| 10.14469/hpc/9256 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer3 |
| 10.14469/hpc/9257 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer4 |
| 10.14469/hpc/9258 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer1 |
| 10.14469/hpc/9259 | tris(2-2-2-trifluoroethyl) borate-B3LYP+GD3BJ/def2svpp |
| 10.14469/hpc/9260 | 1-fluoro-2-nitrobenzene-B3LYP+GD3BJ/aug-cc-pvdz |
| 10.14469/hpc/8494 | Octafluoropentanol-wb97xd/def2svpp |
| 10.14469/hpc/9502 | 2-2-3-3-4-4-5-5-octafluoropentan-1-ol-wb97xd/aug-cc-pvdz/Conformer2 |