(M,R,R,R,R)-4, wB97XD/6-311+G(d,p)/SCRF=chloroform, TD-DFT, nstates=120
DOI: 10.14469/hpc/4000 Metadata
Created: 2018-04-01 06:41
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation. D2 symmetry. The lowest energy atropisomer of four.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 234KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 206MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 16KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4934 | ECD. Synthesis and Study of a Single Enantiomer Lemniscular (Figure-of-Eight) Bisazine |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/3994 | VCD, NMR calculation |
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 |
| inchikey | FPDMXMLUIDBZRS-XXJWAVHLSA-N |