3.3 - Supertesting set 19F NMR
DOI: 10.14469/hpc/9649 Metadata
Created: 2021-10-21 15:38
Last modified: 2022-05-21 09:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Supertesting set at the wb97xd/aug-cc-pvdz.
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/9764 | trimethylsilyl fluoride |
| 10.14469/hpc/9766 | 2-pyridinesulfonyl fluoride |
| 10.14469/hpc/9767 | Phenofluor |
| 10.14469/hpc/9769 | diphenyl(trifluoromethyl)phosphane |
| 10.14469/hpc/9758 | bis(trifluoromethane- sulfonyl)imide |
| 10.14469/hpc/9761 | benzenesulfonyl fluoride |
| 10.14469/hpc/9762 | trifluoromethyl methyl ether |
| 10.14469/hpc/9765 | difluoromethyltrimethylsilane |
| 10.14469/hpc/9768 | diphenyl(trifluoromethyl)phosphine oxide |
| 10.14469/hpc/9759 | phenylmethanesulfonyl fluoride |
| 10.14469/hpc/9760 | 4-toluenesulfonyl fluoride |
| 10.14469/hpc/9771 | 4-[(trifluoromethyl)thio]aniline |
| 10.14469/hpc/9774 | 4-[(trifluoromethyl)thio]benzaldehyde |
| 10.14469/hpc/9776 | 1,3,5-tris(trifluoromethyl)-benzene |
| 10.14469/hpc/9777 | 3,5-bis(trifluoromethyl)- benzoic acid |
| 10.14469/hpc/9778 | 2-(trifluoromethyl)pyridine |
| 10.14469/hpc/9770 | 4-[(trifluoromethyl)thio]bromobenzene |
| 10.14469/hpc/9772 | 3-[(trifluoromethyl)thio]benzoic acid |
| 10.14469/hpc/9773 | 2-[(trifluoromethyl)thio]benzoic acid |
| 10.14469/hpc/9775 | [(trifluoromethyl)thio]benzene |
| 10.14469/hpc/9779 | 3-(trifluoromethyl)pyridine |
| 10.14469/hpc/9784 | 2,6-difluoropyridine |
| 10.14469/hpc/9785 | 1-chloro-3-fluorobenzene |
| 10.14469/hpc/9786 | 1-chloro-4-fluorobenzene |
| 10.14469/hpc/9787 | 1-bromo-2-fluorobenzene |
| 10.14469/hpc/9789 | 1-bromo-4-fluorobenzene |
| 10.14469/hpc/9790 | 4-[(trifluoromethyl)thio]benzoic acid |
| 10.14469/hpc/9791 | 2-fluorobenzoic acid |
| 10.14469/hpc/9796 | 1-fluoro-4-(trifluoromethoxy)benzene |
| 10.14469/hpc/9801 | 3-(trifluoromethyl)thio- phenol |
| 10.14469/hpc/9802 | 4-(trifluoromethyl)thio- phenol |
| 10.14469/hpc/9803 | 1-methoxy-2-(trifluoro- methyl)benzene |
| 10.14469/hpc/9792 | 3-fluorobenzoic acid |
| 10.14469/hpc/9793 | 4-fluorobenzoic acid |
| 10.14469/hpc/9794 | 2-fluorobenzonitrile |
| 10.14469/hpc/9797 | 1-fluoro-3-(trifluoromethoxy)benzene |
| 10.14469/hpc/9798 | 3-(trifluoromethyl)phenol |
| 10.14469/hpc/9799 | 4-(trifluoromethyl)phenol |
| 10.14469/hpc/9800 | 2-(trifluoromethyl)thio- phenol |
| 10.14469/hpc/9804 | 1-methoxy-3-(trifluoro- methyl)benzene |
| 10.14469/hpc/9806 | 1-methyl-3-(trifluoro- methyl)benzene |
| 10.14469/hpc/9780 | 4-(trifluoromethyl)pyridine |
| 10.14469/hpc/9781 | 2-fluoropyridine |
| 10.14469/hpc/9782 | 3-fluoropyridine |
| 10.14469/hpc/9783 | 1-chloro-2-fluorobenzene |
| 10.14469/hpc/9815 | 2-(trifluoromethyl)benz- aldehyde |
| 10.14469/hpc/9879 | 2-(trifluoromethyl)benzoic acid |
| 10.14469/hpc/9816 | 3-(trifluoromethyl)benz- aldehyde |
| 10.14469/hpc/9880 | 3-(trifluoromethyl)benzoic acid |
| 10.14469/hpc/9817 | 4-(trifluoromethyl)benz- aldehyde |
| 10.14469/hpc/9881 | 4-(trifluoromethyl)benzoic acid |
| 10.14469/hpc/9653 | 4-fluoroanisole |
| 10.14469/hpc/9818 | 2-(trifluoromethyl)benzo- nitrile |
| 10.14469/hpc/9654 | 3-fluorophenylacetylene |
| 10.14469/hpc/9655 | 4-fluorophenylacetylene |
| 10.14469/hpc/9819 | 3-(trifluoromethyl)benzo- nitrile |
| 10.14469/hpc/9875 | trimethylsilyl trifluoromethanesulfonate |
| 10.14469/hpc/9876 | 2-(trifluoromethyl)aceto- phenone |
| 10.14469/hpc/9877 | 3-(trifluoromethyl)aceto- phenone |
| 10.14469/hpc/9878 | 4-(trifluoromethyl)aceto- phenone |
| 10.14469/hpc/9820 | 4-(trifluoromethyl)benzo- nitrile |
| 10.14469/hpc/9882 | benzyl 2-(pentafluoro-L6 -sulfanyl)acetate |
| 10.14469/hpc/9656 | 2-fluorotoluene |
| 10.14469/hpc/9658 | 4-fluorotoluene |
| 10.14469/hpc/9807 | 1-methyl-4-(trifluoro- methyl)benzene |
| 10.14469/hpc/9809 | 2-(trifluoromethyl)styrene |
| 10.14469/hpc/9808 | 1-methoxy-4-(trifluoro- methyl)benzene |
| 10.14469/hpc/9810 | 3-(trifluoromethyl)styrene |
| 10.14469/hpc/9814 | 1,4-bis(trifluoromethyl)- benzene |
| 10.14469/hpc/9659 | 1-fluoro-2-(trifluoro- methyl)benzene |
| 10.14469/hpc/9811 | 4-(trifluoromethyl)styrene |
| 10.14469/hpc/9812 | 1,2-bis(trifluoromethyl)- benzene |
| 10.14469/hpc/9813 | 1,3-bis(trifluoromethyl)- benzene |
| 10.14469/hpc/9821 | 2-[(trifluoromethyl)thio]benzaldehyde |
| 10.14469/hpc/9660 | 4-fluorobenzonitrile |
| 10.14469/hpc/9661 | 1-chloro-2-(trifluoro- methyl)benzene |
| 10.14469/hpc/9662 | 1-chloro-3-(trifluoro- methyl)benzene |
| 10.14469/hpc/9663 | 2-fluorophenol |
| 10.14469/hpc/9824 | 4-(trifluoromethyl)phenyl- acetylene |
| 10.14469/hpc/9664 | 4-fluorophenol |
| 10.14469/hpc/9825 | 2-(trifluoromethyl)phenyl- acetylene |
| 10.14469/hpc/9826 | 3-(trifluoromethyl)phenyl- acetylene |
| 10.14469/hpc/9665 | 2-fluorothiophenol |
| 10.14469/hpc/9666 | 3-fluorothiophenol |
| 10.14469/hpc/9828 | 2-(trifluoromethoxy)benzonitrile |
| 10.14469/hpc/9667 | 2-fluoroanisole |
| 10.14469/hpc/9829 | methyl 4-(trifluoromethoxy)benzoate |
| 10.14469/hpc/9657 | 3-fluorotoluene |
| 10.14469/hpc/9830 | methyl 3-(trifluoromethoxy)benzoate |
| 10.14469/hpc/9668 | 1-chloro-4-(trifluoro- methyl)benzene |
| 10.14469/hpc/9831 | methyl 2-(trifluoromethoxy)benzoate |
| 10.14469/hpc/9669 | 1-bromo-2-(trifluoro- methyl)benzene |
| 10.14469/hpc/9832 | 4-(trifluoromethoxy)- benzoic acid |
| 10.14469/hpc/9670 | 2-(trifluoromethyl)aniline |
| 10.14469/hpc/9833 | 3-(trifluoromethoxy)- benzoic acid |
| 10.14469/hpc/9671 | 3-(trifluoromethyl)aniline |
| 10.14469/hpc/9834 | 2-(trifluoromethoxy)- benzoic acid |
| 10.14469/hpc/9672 | 4-(trifluoromethyl)aniline |
| 10.14469/hpc/9837 | 4-(trifluoromethoxy)benzaldehyde |
| 10.14469/hpc/9675 | 1,3-difluorobenzene |
| 10.14469/hpc/9838 | 4-(trifluoromethoxy)phenol |
| 10.14469/hpc/9676 | 1,2,3-trifluorobenzene |
| 10.14469/hpc/9839 | 3-(trifluoromethoxy)phenol |
| 10.14469/hpc/9677 | bis(trifluoromethyl)sulfoxide |
| 10.14469/hpc/9840 | 2-(trifluoromethoxy)phenol |
| 10.14469/hpc/9678 | fluorosulfonic acid |
| 10.14469/hpc/9841 | 2-(trifluoromethoxy)aniline |
| 10.14469/hpc/9679 | trifluoromethanesulfonyl chloride |
| 10.14469/hpc/9827 | trifluoromethoxybenzene |
| 10.14469/hpc/9680 | methyl trifluoromethane- sulfonate |
| 10.14469/hpc/9835 | 2-(trifluoromethoxy)benzaldehyde |
| 10.14469/hpc/9836 | 3-(trifluoromethoxy)benzaldehyde |
| 10.14469/hpc/9842 | 3-(trifluoromethoxy)aniline |
| 10.14469/hpc/9681 | trifluoromethanesulfonic acid |
| 10.14469/hpc/9843 | 4-(trifluoromethoxy)aniline |
| 10.14469/hpc/9673 | 1-nitro-2-(trifluoromethyl)- benzene |
| 10.14469/hpc/9674 | 1-nitro-3-(trifluoromethyl)- benzene |
| 10.14469/hpc/9844 | 1-chloro-2-(trifluoro- methoxy)benzene |
| 10.14469/hpc/9682 | 1,2,4-trifluorobenzene |
| 10.14469/hpc/9845 | 1-chloro-3-(trifluoro- methoxy)benzene |
| 10.14469/hpc/9683 | 1,3,5-trifluorobenzene |
| 10.14469/hpc/9684 | 1,2,3,4-tetrafluorobenzene |
| 10.14469/hpc/9846 | 1-chloro-4-(trifluoro- methoxy)benzene |
| 10.14469/hpc/9847 | 1-bromo-4-(trifluoro- methoxy)benzene |
| 10.14469/hpc/9685 | 1,2,3,5-tetrafluorobenzene |
| 10.14469/hpc/9686 | 1,2,4,5-tetrafluorobenzene |
| 10.14469/hpc/9848 | 1-bromo-3-(trifluoro- methoxy)benzene |
| 10.14469/hpc/9849 | 1-bromo-2-(trifluoro- methoxy)benzene |
| 10.14469/hpc/9687 | 1,1,1,3,3,3-hexafluoro-2- propanol |
| 10.14469/hpc/9850 | 3-(trifluoromethoxy)benzonitrile |
| 10.14469/hpc/9688 | 2,2,2-trifluoroethanol |
| 10.14469/hpc/9851 | 4-(trifluoromethoxy)benzonitrile |
| 10.14469/hpc/9689 | fluoroacetic acid |
| 10.14469/hpc/9690 | difluoroacetic acid |
| 10.14469/hpc/9852 | 4-fluorobenzonitrile |
| 10.14469/hpc/9691 | trifluoroacetic acid anhydride |
| 10.14469/hpc/9692 | bromopentafluorobenzene |
| 10.14469/hpc/9693 | chloropentafluorobenzene |
| 10.14469/hpc/9694 | pentafluorobenzene |
| 10.14469/hpc/9695 | pentafluorobenzoic-acid |
| 10.14469/hpc/9696 | pentafluorobenzonitrile |
| 10.14469/hpc/9697 | tris(pentafluorophenyl)- borane |
| 10.14469/hpc/9698 | pentafluorosulfanylbenzene |
| 10.14469/hpc/9699 | 3-(pentafluorosulfanyl)benzenecarboxylic acid |
| 10.14469/hpc/9700 | 4-(pentafluorosulfanyl)benzenecarboxylic acid |
| 10.14469/hpc/9702 | 1-nitro-4-(trifluoromethyl)- benzene |
| 10.14469/hpc/9703 | 2-fluorophenylacetylene |
| 10.14469/hpc/9704 | 2-fluoroaniline |
| 10.14469/hpc/9705 | 3-fluoroaniline |
| 10.14469/hpc/9706 | 4-fluoroaniline |
| 10.14469/hpc/9707 | 1-fluoro-2-nitrobenzene |
| 10.14469/hpc/9708 | 1-fluoro-3-nitrobenzene |
| 10.14469/hpc/9788 | 1-bromo-3-fluorobenzene |
| 10.14469/hpc/9709 | 1-fluoro-4-nitrobenzene |
| 10.14469/hpc/9710 | 3-fluorophenol |
| 10.14469/hpc/9795 | 3-fluorobenzonitrile |
| 10.14469/hpc/9805 | 1-methyl-2-(trifluoro- methyl)benzene |
| 10.14469/hpc/9711 | 4-fluorothiophenol |
| 10.14469/hpc/9712 | 3-fluoroanisole |
| 10.14469/hpc/9713 | 3-fluorostyrene |
| 10.14469/hpc/9714 | 4-fluorostyrene |
| 10.14469/hpc/9715 | 2-fluorostyrene |
| 10.14469/hpc/9716 | 1-fluoro-3-(trifluoro-methyl)benzene |
| 10.14469/hpc/9717 | 1-fluoro-4-(trifluoro- methyl)benzene |
| 10.14469/hpc/9718 | 2-fluorobenzaldehyde |
| 10.14469/hpc/9719 | 3-fluorobenzaldehyde |
| 10.14469/hpc/9720 | 4-fluorobenzaldehyde |
| 10.14469/hpc/9725 | 2-fluorobenzaldehyde |
| 10.14469/hpc/9726 | 2-fluoroacetophenone |
| 10.14469/hpc/9727 | 3-fluorobenzaldehyde |
| 10.14469/hpc/9728 | 4-fluorobenzaldehyde |
| 10.14469/hpc/9729 | 3-fluoroacetophenone |
| 10.14469/hpc/9730 | 4-fluoroacetophenone |
| 10.14469/hpc/9731 | 2-fluoroacetophenone |
| 10.14469/hpc/9732 | 1-bromo-3-(trifluoro- methyl)benzene |
| 10.14469/hpc/9733 | 1-bromo-4-(trifluoro- methyl)benzene |
| 10.14469/hpc/9734 | 2-(trifluoromethyl)phenol |
| 10.14469/hpc/9735 | pentafluoroaniline |
| 10.14469/hpc/9736 | pentafluoronitrobenzene |
| 10.14469/hpc/9650 | 1,2-difluorobenzene |
| 10.14469/hpc/9737 | pentafluorobenzamide |
| 10.14469/hpc/9738 | pentafluorobenzylalcohol |
| 10.14469/hpc/9739 | pentafluorobenzyl-bromide |
| 10.14469/hpc/9740 | 1-fluoronaphtalene |
| 10.14469/hpc/9741 | 2-fluoronaphtalene |
| 10.14469/hpc/9742 | octafluoronaphtalene |
| 10.14469/hpc/9743 | decafluorobiphenyl |
| 10.14469/hpc/9744 | 1-fluoro-2-(trifluoro methoxy)benzene |
| 10.14469/hpc/9745 | N -fluorodi(benzenesulfonyl)amine |
| 10.14469/hpc/9746 | trifluoromethyl trifluoro- methanesulfonate |
| 10.14469/hpc/9747 | tris(pentafluorophenyl)phosphane |
| 10.14469/hpc/9748 | 4-bromo(pentafluorosulfanyl)benzene |
| 10.14469/hpc/9749 | 3-bromo(pentafluorosulfanyl)benzene |
| 10.14469/hpc/9750 | 4-hydroxy(pentafluorosulfanyl)benzene |
| 10.14469/hpc/9751 | 4-nitro(pentafluorosulfanyl)benzene |
| 10.14469/hpc/9752 | 3-nitro(pentafluorosulfanyl)benzene |
| 10.14469/hpc/9753 | 4-amino(pentafluorosulfanyl)benzene |
| 10.14469/hpc/9754 | 3-amino(pentafluorosulfanyl)benzene |
| 10.14469/hpc/9755 | paradifluorobiphenyl |
| 10.14469/hpc/9756 | 2-fluorobiphenyl |
| 10.14469/hpc/9757 | N -phenyl-bis(trifluoro- methanesulfonimide) |
| 10.14469/hpc/9763 | fluoroform |