11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method.
DOI: 10.14469/hpc/3768 Metadata
Created: 2018-03-05 17:32
Last modified: 2020-04-03 14:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian16 calculations of NMR shieldings at the aug-pcSseg-1 basis set level.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3702 | An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/3778 | hydroxybis(3,4,5-trifluorophenyl)borane, aug-pcSseg-1 42.8 |
| 10.14469/hpc/3812 | BBr3 aug-pcSseg-1 |
| 10.14469/hpc/3813 | hydroxydimesitylborane, aug-pcSseg-1 50.1 |
| 10.14469/hpc/3793 | 1-methyl-2-(3,4,5-trifluorophenyl)-1,3,2-diazaborinane, aug-pcSseg-1 31.0 |
| 10.14469/hpc/3850 | N-benzyl-1,1-dimesitylboranamine, aug-pcSseg-1 45.1 |
| 10.14469/hpc/3880 | Catecholborane, wB97XD, chloroform aug-pCSseg-1 |
| 10.14469/hpc/3892 | LiBH4. 3thf, aug-pcSseg-2 thf |
| 10.14469/hpc/3794 | isopropoxydiphenylborane, aug-pcSseg-1 43.8 |
| 10.14469/hpc/3853 | 2,2'-bibenzo[d][1,3,2]dioxaborole, aug-pcSeg-1 |
| 10.14469/hpc/3773 | 1-methyl-2-phenyl-1,3,2-diazaborinane, aug-pcSseg-1 27.8 |
| 10.14469/hpc/3771 | Triethyl borane wB97XD aug-pcSseg-1 88.2 |
| 10.14469/hpc/3772 | H3BNEt3 in thf aug-pcSseg-1 -19.1 |
| 10.14469/hpc/3854 | 4,9-dimethoxy-1H,3H-naphtho[1,8-cd][1,2,6]oxadiborinine-1,3-diol, aug-pcSeg-1 |
| 10.14469/hpc/3857 | 7-methyl-2-phenyl-2,3-dihydro-1H-1λ4,8λ4-[1,3,2]diazaborolo[1,5-a]pyridine in benzene |
| 10.14469/hpc/3848 | (S)-4-methyl-8-(4-methyl-2-phenyl-3,6-dihydro-2H-1,2-oxazin-6-yl)dihydro-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione in acetone, wB97XD/aug-pcSseg-1 |
| 10.14469/hpc/3928 | (S)-4-methyl-8-(4-methyl-2-phenyl-3,6-dihydro-2H-1,2-oxazin-6-yl)dihydro-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione in acetone, wB97XD/aug-pcSseg-1 |
| 10.14469/hpc/3932 | 1-methyl-2-phenyl-1,3,2-diazaborinane, wB97Xd/aug-pCSSeg-1/benzene |
| 10.14469/hpc/3819 | isopropoxybis(3,4,5-trifluorophenyl)borane, aug-pcSseg-1 41.3 |
| 10.14469/hpc/3867 | 7-methyl-2-phenyl-1,2-dihydro-[1,3,2]diazaborolo[1,5-a]pyridine, aug-pcSseg-1 |
| 10.14469/hpc/3815 | trimethyl borate aug-pcSseg-1, chloroform |
| 10.14469/hpc/3775 | H3BNEt3 in chloroform aug-pcSseg-1 -19.0 |
| 10.14469/hpc/3859 | 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine |
| 10.14469/hpc/3860 | 2-phenyl-1,3,2-diazaborinane, aug-pcSseg-1 |
| 10.14469/hpc/3865 | 4,9-dimethoxy-1H,3H-naphtho[1,8-cd][1,2,6]oxadiborinine-1,3-diol, aug-pcSseg-1 |
| 10.14469/hpc/3863 | 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) |
| 10.14469/hpc/3869 | H3BNEt3 in thf aug-pcSseg-2 |
| 10.14469/hpc/3871 | 11B. LiBH4. 3thf aug-pcSseg-1 684 basis functions, IOP(3/32=2) |
| 10.14469/hpc/3873 | 1-methyl-2-(2-nitrophenyl)-1,3,2-diazaborinane, aug-pcSSeg-1 |
| 10.14469/hpc/3874 | H3BNEt3 in chloroform aug-pcSseg-3 IOP(3/32=2) |
| 10.14469/hpc/3881 | LiBH4. 3thf, aug-pcSseg-2 thf IOP(3/32=2) |
| 10.14469/hpc/3898 | Triphenyl borate, aug-pcSSeg-1 chloroform |
| 10.14469/hpc/3825 | LiBH4. 3thf wB97XD/aug-pcSseg-1 in thf |
| 10.14469/hpc/3847 | 2,2-diphenyl-1,3,2λ4-oxazaborolidine, wB97XD/aug-pcSseg-1 chloroform |
| 10.14469/hpc/3776 | Hexamethylboranetriamine, D3 symmetry, aug-pcSseg-1 chloroform |
| 10.14469/hpc/3862 | 2,2'-bibenzo[d][1,3,2]dioxaborole, aug-pcSseg-1 |
| 10.14469/hpc/3820 | tert-butyl (R)-2-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)pyrrolidine-1-carboxylate aug-pcSseg-1 32.5 |
| 10.14469/hpc/3846 | (E)-8-(3-methylbuta-1,3-dien-1-yl)tetrahydro-8H-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole, aug-pcSEG-1 7.6 |
| 10.14469/hpc/3861 | (R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride |
| 10.14469/hpc/3816 | tris(2,2,2-trifluoroethyl) borate, anti, anti, anti wB97XD/aug-pcSseg-1/scrf=chloroform |
| 10.14469/hpc/3934 | (R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride water, aug-pcSSeg-1 |
| 10.14469/hpc/3777 | hydroxydiphenylborane, aug-pcSseg-1 45.0 |
| 10.14469/hpc/3798 | BCl3, aug-pcSseg-1 |
| 10.14469/hpc/3864 | 2-phenyl-1,3-dioxa-3a1-aza-2,3a,14b-triboradibenzo[fg,op]tetracene, thf, aug-pcSseg-1 |
| 10.14469/hpc/3866 | 7-methyl-2-phenyl-1,2-dihydro-[1,3,2]diazaborolo[1,5-a]pyridine, in benzene |
| 10.14469/hpc/3870 | H3BNEt3 in chloroform aug-pcSseg-2 |
| 10.14469/hpc/3891 | H3BNEt3 in chloroform aug-pcSseg-3 |
| 10.14469/hpc/3849 | (benzylamino)bis(3,4,5-trifluorophenyl)-λ4-boraneyl benzoate,wB97XD/ aug-pcSseg-1 -3.4, chloroform |
| 10.14469/hpc/3818 | tert-butyl (R)-2-(((4S,8s)-tetrahydro-2H-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-8-yl)methyl)pyrrolidine-1-carboxylate aug-pcSseg-1, chloroform |
| 10.14469/hpc/3814 | tri(pyrrolidin-1-yl)borane, wB97XD, aug-pcSseg-1 chloroform |
| 10.14469/hpc/3929 | 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine wB97Xd/aug-pcSSeg-1 /methanol |
| 10.14469/hpc/3868 | 2-phenyl-1,3,2-dioxaborolane-4,5-dione |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/ct5009526 | Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding |