oClPhB(OH)2 single B catalyst
DOI: 10.14469/hpc/11924 Metadata
Created: 2022-11-27 12:56
Last modified: 2022-12-10 13:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Archive containing all the calculations partaining to that catalyst.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Amide-svpp.log | 1MB | chemical/x-gaussian-log |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11903 | An exploration of the mechanism of the amidation reaction using ArB(OH)2 catalysts |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11930 | oClPhB(OMe)2 Single B Catalyst - Catalyst Def2svpp |
| 10.14469/hpc/11936 | oClPhB(OMe)2 Single B Catalyst - END Def2svpp |
| 10.14469/hpc/11942 | oClPhB(OMe)2 Single B Catalyst - INT3 Def2tzvpp |
| 10.14469/hpc/11948 | oClPhB(OMe)2 Single B Catalyst - TS1 Def2svpp |
| 10.14469/hpc/11954 | oClPhB(OMe)2 Single B Catalyst - TS2 Def2tzvpp |
| 10.14469/hpc/11990 | SingleB-oCl-OH-TS4 |
| 10.14469/hpc/11996 | SingleB-oCl-OH-INT4 |
| 10.14469/hpc/11925 | oClPhB(OMe)2 Single B Catalyst - Amide Def2svpp |
| 10.14469/hpc/11931 | oClPhB(OMe)2 Single B Catalyst - Dimer Def2tzvpp |
| 10.14469/hpc/11937 | oClPhB(OMe)2 Single B Catalyst - H2O Def2svpp |
| 10.14469/hpc/11943 | oClPhB(OMe)2 Single B Catalyst - INT4 Def2tzvpp |
| 10.14469/hpc/11949 | oClPhB(OMe)2 Single B Catalyst - TS1 Def2tzvpp |
| 10.14469/hpc/11991 | SingleB-oCl-OH-Catalyst Alone |
| 10.14469/hpc/11926 | oClPhB(OMe)2 Single B Catalyst - Amide Def2tzvpp |
| 10.14469/hpc/11938 | oClPhB(OMe)2 Single B Catalyst - H2O Def2tzvpp |
| 10.14469/hpc/11944 | oClPhB(OMe)2 Single B Catalyst - INT4 Def2svpp |
| 10.14469/hpc/11950 | oClPhB(OMe)2 Single B Catalyst - TS2 Def2svpp |
| 10.14469/hpc/11992 | SingleB-oCl-OH-TS1 |
| 10.14469/hpc/11997 | SingleB-oCl-OH-INT5 |
| 10.14469/hpc/11927 | oClPhB(OMe)2 Single B Catalyst - Amine Defsvpp |
| 10.14469/hpc/11939 | oClPhB(OMe)2 Single B Catalyst - INT2 Def2svpp |
| 10.14469/hpc/11945 | oClPhB(OMe)2 Single B Catalyst - INT5 Def2svpp |
| 10.14469/hpc/11951 | oClPhB(OMe)2 Single B Catalyst - TS3 Def2svpp |
| 10.14469/hpc/11993 | SingleB-oCl-OH-TS3-NoAdditionalAmine |
| 10.14469/hpc/11998 | SingleB-oCl-OH-END |
| 10.14469/hpc/11928 | oClPhB(OMe)2 Single B Catalyst - Amine Deftzvpp |
| 10.14469/hpc/11934 | oClPhB(OMe)2 Single B Catalyst - Dimer Def2svpp |
| 10.14469/hpc/11940 | oClPhB(OMe)2 Single B Catalyst - INT2 Def2tzvpp |
| 10.14469/hpc/11946 | oClPhB(OMe)2 Single B Catalyst - MeOH Def2svpp |
| 10.14469/hpc/11952 | oClPhB(OMe)2 Single B Catalyst - TS4 Def2svpp |
| 10.14469/hpc/11994 | SingleB-oCl-OH-INT2 |
| 10.14469/hpc/11929 | oClPhB(OMe)2 Single B Catalyst - Catalyst Def2tzvpp |
| 10.14469/hpc/11935 | oClPhB(OMe)2 Single B Catalyst - END Def2svpp |
| 10.14469/hpc/11941 | oClPhB(OMe)2 Single B Catalyst - INT3 Def2svpp |
| 10.14469/hpc/11947 | oClPhB(OMe)2 Single B Catalyst - MeOH Def2tzvpp |
| 10.14469/hpc/11953 | oClPhB(OMe)2 Single B Catalyst - TS5 Def2svpp |
| 10.14469/hpc/11989 | SingleB-oCl-OH-TS5 |
| 10.14469/hpc/11995 | SingleB-oCl-OH-INT3 |
| 10.14469/hpc/11999 | SingleB-oCl-OH-TS3-WithAmine |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/11903 | Prof. Rzepa's archive |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16) |
| inchikey | LKQUCICFTHBFAL-UHFFFAOYSA-N |