M4camb3lypo [(M,M)-8, cam-b3lyp/def2-TZVP]
DOI: 10.14469/hpc/13571 Metadata
Created: 2024-01-06 09:27
Last modified: 2024-01-08 06:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
ORCA Calculations
Files
Filename | Size | Type | Description |
---|---|---|---|
M4camb3lypo.cdxml | 36KB | chemical/x-cdxml | ORCA outputs |
M4camb3lypo.mol | 12KB | chemical/x-mdl-molfile | ORCA outputs |
M4camb3lypo_property.txt | 111KB | text/plain | ORCA outputs |
M4camb3lypo.out | 49MB | application/octet-stream | ORCA outputs |
M4camb3lypo_trj.xyz | 62KB | chemical/x-xyz | ORCA outputs |
M4camb3lypo.engrad | 14KB | application/octet-stream | ORCA outputs |
M4camb3lypo.opt | 6MB | application/octet-stream | ORCA outputs |
M4camb3lypo.pdb | 17KB | chemical/x-pdb | ORCA outputs |
M4camb3lypo.xyz | 8KB | chemical/x-xyz | ORCA outputs |
M4camb3lypo.inp | 167 | chemical/x-gamess-input | ORCA outputs |
M4.xyz | 6KB | chemical/x-xyz | ORCA outputs |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/13570 | Enantiopure Synthesis of [5]Helicene Based Molecular Lemniscates and their use in Chiroptical Materials: ORCA Calculations |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C72H52N4O4/c1-41-61-65(49-17-9-5-10-18-49)66(50-19-11-6-12-20-50)62-42(2)78-58-30-26-46-34-54(58)70(62)69(61)53-33-45(25-29-57(53)77-41)37-73-75-39-47-27-31-59-55(35-47)71-63(43(3)79-59)67(51-21-13-7-14-22-51)68(52-23-15-8-16-24-52)64-44(4)80-60-32-28-48(40-76-74-38-46)36-56(60)72(64)71/h5-44H,1-4H3/b73-37+,74-38+,75-39+,76-40+/t41-,42-,43-,44-/m1/s1 |
inchi | InChI=1S/C72H60N4O4/c1-41-61-65(49-17-9-5-10-18-49)66(50-19-11-6-12-20-50)62-42(2)78-58-30-26-46-34-54(58)70(62)69(61)53-33-45(25-29-57(53)77-41)37-73-75-39-47-27-31-59-55(35-47)71-63(43(3)79-59)67(51-21-13-7-14-22-51)68(52-23-15-8-16-24-52)64-44(4)80-60-32-28-48(40-76-74-38-46)36-56(60)72(64)71/h5-36,41-44,73-76H,37-40H2,1-4H3/t41-,42-,43-,44-/m1/s1 |
inchi | InChI=1S/C72H52N4O4/c1-41-61-65(49-17-9-5-10-18-49)66(50-19-11-6-12-20-50)62-42(2)78-58-30-26-46-34-54(58)70(62)69(61)53-33-45(25-29-57(53)77-41)37-73-75-39-47-27-31-59-55(35-47)71-63(43(3)79-59)67(51-21-13-7-14-22-51)68(52-23-15-8-16-24-52)64-44(4)80-60-32-28-48(40-76-74-38-46)36-56(60)72(64)71/h5-44H,1-4H3/b73-37+,74-38+,75-39+,76-40+/t41-,42-,43-,44-/m1/s1 |
inchi | InChI=1S/C72H60N4O4/c1-41-61-65(49-17-9-5-10-18-49)66(50-19-11-6-12-20-50)62-42(2)78-58-30-26-46-34-54(58)70(62)69(61)53-33-45(25-29-57(53)77-41)37-73-75-39-47-27-31-59-55(35-47)71-63(43(3)79-59)67(51-21-13-7-14-22-51)68(52-23-15-8-16-24-52)64-44(4)80-60-32-28-48(40-76-74-38-46)36-56(60)72(64)71/h5-36,41-44,73-76H,37-40H2,1-4H3/t41-,42-,43-,44-/m1/s1 |
inchikey | FPDMXMLUIDBZRS-XXJWAVHLSA-N |
inchikey | MLYWRZIYOLZTKM-OWIHLRRYSA-N |
inchikey | FPDMXMLUIDBZRS-XXJWAVHLSA-N |
inchikey | MLYWRZIYOLZTKM-OWIHLRRYSA-N |
inchikey | FPDMXMLUIDBZRS-XXJWAVHLSA-N |