1,2,2,3-tetrakis(2,4,6-triisopropylphenyl)-2H-trisilirene, triplet, G= -4003.428053 DG = 8.4 kcal/mol, compound 3a.
DOI: 10.14469/hpc/3584 Metadata
Created: 2018-01-27 04:57
Last modified: 2020-04-29 09:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 13KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 23KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| checkpoint_10063244.fchk | 281MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file, V2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6783 | Gaussian Calculations: Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/191339 | With GD3 dispersion correction |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C70H114N2Si4/c1-41(2)53-33-57(45(9)10)65(58(34-53)46(11)12)73-75(67-61(49(17)18)37-55(43(5)6)38-62(67)50(19)20,68-63(51(21)22)39-56(44(7)8)40-64(68)52(23)24)74(76(73)71(69(25,26)27)31-32-72(76)70(28,29)30)66-59(47(13)14)35-54(42(3)4)36-60(66)48(15)16/h33-52H,31-32H2,1-30H3 |
| inchikey | ITPAGONSDLVQFF-UHFFFAOYSA-N |