Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation DG = 38.6 (+44.7) ==> 1,4 addition model G = -5769.937746 <S**2>= 0.2421 IRC
DOI: 10.14469/hpc/14688 Metadata
Created: 2024-10-18 09:17
Last modified: 2024-10-18 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-birad.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-birad.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 123MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 22KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 184MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C55H76IN3O21S4/c1-12-57-30-22-73-34(20-33(30)68-6)77-48-42(63)39(24(3)75-53(48)78-44-27-15-13-14-16-28(27)55(67)21-32(61)40(58-54(66)72-10)37(44)29(55)17-18-82-84-81-11)59-80-35-19-31(60)50(26(5)74-35)83-51(65)36-23(2)38(56)46(49(71-9)45(36)69-7)79-52-43(64)47(70-8)41(62)25(4)76-52/h13-14,17,24-26,30-31,33-35,37,39-44,47-48,50,52-53,57,59-60,62-64,67H,12,18-22H2,1-11H3,(H,58,66)/b29-17+/t24-,25+,26-,30+,31+,33+,34+,35+,37-,39-,40+,41+,42+,43-,44+,47-,48-,50-,52+,53+,55-/m1/s1 |
| inchi | InChI=1S/C55H76IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,38,40-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,38+,40-,41+,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1 |
| inchi | InChI=1S/C55H76IN3O21S4/c1-12-57-30-22-73-34(20-33(30)68-6)77-48-42(63)39(24(3)75-53(48)78-44-27-15-13-14-16-28(27)55(67)21-32(61)40(58-54(66)72-10)37(44)29(55)17-18-82-84-81-11)59-80-35-19-31(60)50(26(5)74-35)83-51(65)36-23(2)38(56)46(49(71-9)45(36)69-7)79-52-43(64)47(70-8)41(62)25(4)76-52/h13-14,17,24-26,30-31,33-35,37,39-44,47-48,50,52-53,57,59-60,62-64,67H,12,18-22H2,1-11H3,(H,58,66)/b29-17+/t24-,25+,26-,30+,31+,33+,34+,35+,37-,39-,40+,41+,42+,43-,44+,47-,48-,50-,52+,53+,55-/m1/s1 |
| inchikey | GJARXOPIYWLZEX-BDULYCGJSA-N |
| inchikey | IFHWHIRFLQUUNR-FBEANODSSA-N |
| inchikey | GJARXOPIYWLZEX-BDULYCGJSA-N |