Published April 29, 2026
| Version v1.0
Dataset
Open
OXOGUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of OXOGUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(94.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:af3a9dd11fc77c0906488badafcf0d52
|
94.1 MB | Download |
|
md5:b8d77732d0d9f060a4bc8c4dce9fee40
|
2.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol102701v (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.426 |
| E(S2) SA-CASSCF / eV | 4.298 |
| E(T1) SA-CASSCF / eV | 1.396 |
| E(T2) SA-CASSCF / eV | 3.745 |
| f(S1) SA-CASSCF | 0.951401404 |
| f(S2) SA-CASSCF | 0.309601884 |
| E(S1) SC-NEVPT2 / eV | 2.305 |
| E(S2) SC-NEVPT2 / eV | 3.371 |
| E(T1) SC-NEVPT2 / eV | 1.443 |
| E(T2) SC-NEVPT2 / eV | 3.337 |
| f(S1) SC-NEVPT2 | 0.640152745 |
| f(S2) SC-NEVPT2 | 0.24280475 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OXOGUE |
| SMILES | Brc1ccc(cc1)C1=CC(=C(N1)N=C1N=C(C=C1c1ccccc1)c1ccc(Br)cc1)c1ccccc1 |
| InChI | InChI=1S/C32H21Br2N3/c33-25-15-11-23(12-16-25)29-19-27(21-7-3-1-4-8-21)31(35-29)37-32-28(22-9-5-2-6-10-22)20-30(36-32)24-13-17-26(34)18-14-24/h1-20,35H |
| Molecular Formula | C32 H21 Br2 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OXOGUE&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |