Calicheamicin, full system, TS1, wB97XD/Def2-svpp, <S**2>= 0.3681 G = -5768.721309, DG = 40.1 (Reactant -5768.785232)
DOI: 10.14469/hpc/14592 Metadata
Created: 2024-08-26 15:51
Last modified: 2024-09-09 10:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Calicheamicin-10-11-5-2-3-2.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| Calicheamicin-10-11-5-2-3-2.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 124MB | 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/14583 | Mechanism of the Masamune-Bergman reaction. Calicheamicin |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5768.721309 |
| inchi | InChI=1S/C55H74IN3O21S4/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/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1 |
| inchikey | HXCHCVDVKSCDHU-PJKCJEBCSA-N |