M4camb3lypTDDFTaosmd [(M,M)-8, cam-b3lyp/def2-QZVP/sTDDFT]
DOI: 10.14469/hpc/13573 Metadata
Created: 2024-01-06 09:31
Last modified: 2024-01-08 06:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
ORCA Calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| M4camb3lypTDDFTaosmd.cdxml | 35KB | chemical/x-cdxml | ORCA outputs |
| M4camb3lypTDDFTaosmd.mol | 12KB | chemical/x-mdl-molfile | ORCA outputs |
| M4camb3lypTDDFTaosmd.out | 61MB | application/octet-stream | ORCA outputs |
| M4camb3lypTDDFTaosmd_property.txt | 13KB | text/plain | ORCA outputs |
| M4camb3lypTDDFTaosmd.pdb | 17KB | chemical/x-pdb | ORCA outputs |
| M4camb3lypTDDFTaosmd.xyz | 9KB | chemical/x-xyz | ORCA outputs |
| M4camb3lypTDDFTaosmd.inp | 292 | chemical/x-gamess-input | 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/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 |