Calicheamicin, full system, Reactant , wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model + Intra-SSH G -5331.459855
DOI: 10.14469/hpc/14709 Metadata
Created: 2024-11-01 14:49
Last modified: 2024-11-03 14:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| react-2-3.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| react-2-3.log | 10MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 82MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 21KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 125MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14632 | Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5331.459855 |
| inchi | InChI=1S/C54H72IN3O21S3/c1-11-56-28-23-72-34(21-31(28)67-6)77-45-40(62)38(25(3)74-51(45)76-33-16-14-12-13-15-18-53(66)22-30(60)48(57-52(65)71-10)54(33)32(53)17-19-80-82-54)58-79-35-20-29(59)47(27(5)73-35)81-49(64)36-24(2)37(55)43(46(70-9)42(36)68-7)78-50-41(63)44(69-8)39(61)26(4)75-50/h12-13,17,25-29,31,33-35,38-41,44-45,47-48,50-51,56,58-59,61-63,66H,11,19-23H2,1-10H3,(H,57,65)/b13-12-/t25-,26+,27-,28+,29+,31+,33+,34+,35+,38-,39+,40+,41-,44-,45-,47-,48+,50+,51+,53+,54-/m1/s1 |
| inchi | InChI=1S/C54H72IN3O21S3/c1-11-56-29-23-71-34(21-33(29)66-6)76-47-42(62)39(25(3)73-52(47)75-32-16-14-12-13-15-18-54(65)22-31(60)40-37(32)28(54)17-19-80-82-79-53(57-40)70-10)58-78-35-20-30(59)49(27(5)72-35)81-50(64)36-24(2)38(55)45(48(69-9)44(36)67-7)77-51-43(63)46(68-8)41(61)26(4)74-51/h12-13,17,25-27,29-30,32-35,39-43,46-47,49,51-52,56-59,61-63,65H,11,19-23H2,1-10H3/b13-12-/t25-,26+,27-,29+,30+,32+,33+,34+,35+,39-,40+,41+,42+,43-,46-,47-,49-,51+,52+,54+/m1/s1 |
| inchi | InChI=1S/C54H72IN3O21S3/c1-11-56-28-23-72-34(21-31(28)67-6)77-45-40(62)38(25(3)74-51(45)76-33-16-14-12-13-15-18-53(66)22-30(60)48(57-52(65)71-10)54(33)32(53)17-19-80-82-54)58-79-35-20-29(59)47(27(5)73-35)81-49(64)36-24(2)37(55)43(46(70-9)42(36)68-7)78-50-41(63)44(69-8)39(61)26(4)75-50/h12-13,17,25-29,31,33-35,38-41,44-45,47-48,50-51,56,58-59,61-63,66H,11,19-23H2,1-10H3,(H,57,65)/b13-12-/t25-,26+,27-,28+,29+,31+,33+,34+,35+,38-,39+,40+,41-,44-,45-,47-,48+,50+,51+,53+,54-/m1/s1 |
| inchikey | KCRCFRRAFLESBM-INJDPPQDSA-N |
| inchikey | NTPJOTCIAYIYHQ-WTEXFAACSA-N |