Published April 29, 2026
| Version v1.0
Dataset
Open
BIXMAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIXMAY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4NJ00281D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.019 |
| E(S2) SA-CASSCF / eV | 5.625 |
| E(T1) SA-CASSCF / eV | 3.297 |
| E(T2) SA-CASSCF / eV | 4.02 |
| f(S1) SA-CASSCF | 0.174616841 |
| f(S2) SA-CASSCF | 0.107853989 |
| E(S1) SC-NEVPT2 / eV | 4.254 |
| E(S2) SC-NEVPT2 / eV | 4.843 |
| E(T1) SC-NEVPT2 / eV | 3.219 |
| E(T2) SC-NEVPT2 / eV | 4.161 |
| f(S1) SC-NEVPT2 | 0.147988593 |
| f(S2) SC-NEVPT2 | 0.092861663 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIXMAY |
| SMILES | OC(=O)C=C(n+ 1ccc2ccccc2c1)C(=O)O- |
| InChI | InChI=1S/C13H9NO4/c15-12(16)7-11(13(17)18)14-6-5-9-3-1-2-4-10(9)8-14/h1-8H,(H-,15,16,17,18) |
| Molecular Formula | C13 H9 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIXMAY&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* |