BF3.OEt2 as 11B Reference
DOI: 10.14469/hpc/3744 Metadata
Created: 2018-03-01 07:46
Last modified: 2023-11-19 12:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations of 11B Shieldings as reference.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| nmr.data | 1KB | application/octet-stream | Edit these values into the file nmr.data for use with the Gaussview program. |
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/3730 | BF3. Et2O in acetone. wB97XD/aug-cc-pvdz, B Isotropic = 111.3147 |
| 10.14469/hpc/3890 | BF3. Et2O in chloroform wB97X/ aug-pcSseg-3, B Isotropic = 100.3919 |
| 10.14469/hpc/3907 | BF3. Et2O in dichloromethane wB97XD/aug-cc-pvdz, B Isotropic = 111.2912 |
| 10.14469/hpc/3914 | BF3. Et2O in dichloromethane b3lyp+GD3BJ/aug-cc-pvdz, B Isotropic = 107.8482 |
| 10.14469/hpc/3767 | BF3. Et2O in in chloroform wB97XD aug-pcSseg-0, B shielding 104.4332 |
| 10.14469/hpc/3747 | BF3.OEt2 in benzene. B3LYP+D3BJ/aug-cc-pvdz, B Isotropic = 107.6850 |
| 10.14469/hpc/3917 | BF3. Et2O in acetonitrile wB97XD/aug-pcSSeg-1, B Isotropic = 102.4862 |
| 10.14469/hpc/3734 | BF3. Et2O in benzene wB97XD/aug-cc-pvdz, B Isotropic = 111.1041 |
| 10.14469/hpc/3824 | BF3. Et2O in in thf wB97XD/aug-pcSseg-1, B Isotropic = 102.3788 |
| 10.14469/hpc/3905 | BF3. Et2O in acetonitrile wB97XD/aug-cc-pvdz, B Isotropic = 111.3222 |
| 10.14469/hpc/3822 | 11B BF3.OEt2 in thf. B3LYP+D3BJ/aug-cc-pvdz, B Isotropic = 107.8380 |
| 10.14469/hpc/3745 | BF3.OEt2 in acetone. B3LYP+D3BJ/aug-cc-pvdz, B Isotropic = 107.8736 |
| 10.14469/hpc/3661 | BF3.OEt2 in CDCl3. B3LYP+D3BJ/aug-cc-pvdz, B Isotropic = 107.8027 |
| 10.14469/hpc/3915 | BF3. Et2O in water wB97XD/aug-pcSSeg-1, B Isotropic = 102.5002 |
| 10.14469/hpc/3918 | BF3. Et2O in dichoromethane wB97XD/aug-pcSSeg-1, B Isotropic = 102.4029 |
| 10.14469/hpc/3731 | BF3. Et2O in methanol. wB97XD/aug-cc-pvdz, B Isotropic = 111.3219 |
| 10.14469/hpc/3774 | BF3. Et2O in chloroform wB97XD/aug-pcSseg-2, B Isotropic = 100.6918 |
| 10.14469/hpc/3769 | BF3. Et2O in chloroform wB97XD/aug-pcSseg-1, B Isotropic = 102.2969 |
| 10.14469/hpc/3906 | BF3. Et2O in water wB97XD/aug-cc-pvdz, B Isotropic = 111.3276 |
| 10.14469/hpc/3912 | BF3. Et2O in acetonitrile b3lyp+GD3BJ/aug-cc-pvdz, B Isotropic = 107.8824 |
| 10.14469/hpc/3916 | BF3. Et2O in benzene, wB97XD/aug-pcSSeg-1, B Isotropic = 102.0368 |
| 10.14469/hpc/3919 | BF3. Et2O in acetone, wB97XD/aug-pcSSeg-1, B Isotropic = 102.4663 |
| 10.14469/hpc/3823 | BF3. Et2O in thf wB97XD/aug-cc-pvdz, B Isotropic = 111.2806 |
| 10.14469/hpc/3746 | BF3.OEt2 in methanol. B3LYP+D3BJ/aug-cc-pvdz, B Isotropic = 107.8811 |
| 10.14469/hpc/3913 | BF3. Et2O in water b3lyp+GD3BJ/aug-cc-pvdz, B Isotropic = 107.8886 |
| 10.14469/hpc/3927 | BF3. Et2O in methanol, wB97XD/aug-pcSSeg-1, B Isotropic = 102.4836 |
| 10.14469/hpc/13417 | redel2(M15L -3633.928352) Def2-TZVPP MN11L G = -3636.572701 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/195115 | BF3.OEt2 in chloroform, wB97XD/aug-cc-pvdz, B Isotropic = 111.2402 |
| References | 10.14469/ch/195246 | BF3.OEt2 in diethyl ether, wB97XD/aug-cc-pvdz, B Isotropic = 111.2271 |