Published April 29, 2026
| Version v1.0
Dataset
Open
OYOYEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of OYOYEI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:6a1e56e4d0903b723e488470e1fec548
|
25.9 MB | Download |
|
md5:0fe8162d0a6111cc534c84ff5b891510
|
1.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6CP06708E (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.059 |
| E(S2) SA-CASSCF / eV | 5.301 |
| E(T1) SA-CASSCF / eV | 3.447 |
| E(T2) SA-CASSCF / eV | 4.546 |
| f(S1) SA-CASSCF | 0.267859915 |
| f(S2) SA-CASSCF | 0.292179235 |
| E(S1) SC-NEVPT2 / eV | 4.217 |
| E(S2) SC-NEVPT2 / eV | 4.314 |
| E(T1) SC-NEVPT2 / eV | 3.11 |
| E(T2) SC-NEVPT2 / eV | 4.197 |
| f(S1) SC-NEVPT2 | 0.223273413 |
| f(S2) SC-NEVPT2 | 0.237795721 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OYOYEI |
| SMILES | Oc1c(Br)cc(cc1Br)N=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C13H8Br2N2O3/c14-11-5-9(6-12(15)13(11)18)16-7-8-1-3-10(4-2-8)17(19)20/h1-7,18H |
| Molecular Formula | C13 H8 Br2 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OYOYEI&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* |