FAIR Data Table: Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl

DOI: 10.14469/hpc/6798 Metadata

Created: 2020-02-23 09:54

Last modified: 2020-04-29 05:30

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Energies for species involved, calculated using Gaussian 16.

Live view

Files

FilenameSizeTypeDescription
table.css 1KB text/css Stylesheet
resolve-doi.js 10KB application/javascript DOI resolver
singlet_mo303.jvxl 87KB chemical/x-jvxl Isosurface file, MO 303 (LUMO) for species 3
singlet_mo302.jvxl 101KB chemical/x-jvxl Isosurface file, MO 302 (HOMO) for species 3
singlet_mo303.xyz 8KB chemical/x-xyz Coordinates for LUMO for species 3
singlet_mo302.xyz 8KB chemical/x-xyz Coordinates for HOMO for species 3
triplet_sden.jvxl 154KB chemical/x-jvxl Isosurface file, Spin Density, triplet, species 3.
triplet_sden.xyz 8KB chemical/x-xyz Coordinates for triplet, species 3.
4T_sden.xyz 6KB chemical/x-xyz Coordinates for triplet, species 4.
4T_sden.jvxl 160KB chemical/x-jvxl Isosurface file, Spin Density, triplet, species 4.
4Sden.xyz 6KB chemical/x-xyz Coordinates for singlet, species 4
4Sden.jvxl 396KB chemical/x-jvxl Isosurface file, NCI, species 4
3S_den.xyz 6KB chemical/x-xyz Coordinates for Isosurface file, NCI, species 3
3S_den.jvxl 1MB chemical/x-jvxl Isosurface file, NCI, species 3
index.html 7KB text/html Root document, V1
index.html 7KB text/html Root document, V2
1+2_den.xyz 6KB chemical/x-xyz Coordinates for 1+2 dispersion complex
1+2_den.jvxl 383KB chemical/x-jvxl Isosurface file, NCI, 1+2 dispersion complex
index.html 7KB text/html Root document, V4
index.html 7KB text/html Root document, V5

Member of collection / collaboration

DOIDescription
10.14469/hpc/6773 Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl

Subject Keywords

KeywordValue
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
inchi InChI=1S/C70H114N2Si4/c1-41(2)53-33-57(45(9)10)65(58(34-53)46(11)12)73-74(66-59(47(13)14)35-54(42(3)4)36-60(66)48(15)16)76(71(69(25,26)27)31-32-72(76)70(28,29)30)75(73,67-61(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/h33-52H,31-32H2,1-30H3
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
inchi InChI=1S/C70H114N2Si4/c1-41(2)53-33-57(45(9)10)65(58(34-53)46(11)12)73-74(66-59(47(13)14)35-54(42(3)4)36-60(66)48(15)16)76(71(69(25,26)27)31-32-72(76)70(28,29)30)75(73,67-61(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/h33-52H,31-32H2,1-30H3
inchi InChI=1S/C60H92Si3.C10H22N2Si/c1-33(2)45-25-49(37(9)10)57(50(26-45)38(11)12)61-62(58-51(39(13)14)27-46(34(3)4)28-52(58)40(15)16)63(61,59-53(41(17)18)29-47(35(5)6)30-54(59)42(19)20)60-55(43(21)22)31-48(36(7)8)32-56(60)44(23)24;1-9(2,3)11-7-8-12(13-11)10(4,5)6/h25-44H,1-24H3;7-8H2,1-6H3
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 ZEIRIRSTODYNGQ-UHFFFAOYSA-N
inchikey ITPAGONSDLVQFF-UHFFFAOYSA-N
inchikey VJVSNSJNBBKBLY-UHFFFAOYSA-N
inchikey ITPAGONSDLVQFF-UHFFFAOYSA-N
inchikey VJVSNSJNBBKBLY-UHFFFAOYSA-N

Edit