singlet , C2 symmetry G=-4003.441398 Nstates=50 TPSSh, compound 3a.
DOI: 10.14469/hpc/7024 Metadata
Created: 2020-03-23 06:19
Last modified: 2020-04-29 09:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 11KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 240KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 352MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 24KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6783 | Gaussian Calculations: Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl |
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 |