Published April 29, 2026
| Version v1.0
Dataset
Open
UBIJEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of UBIJEW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0030-1261185 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.642 |
| E(S2) SA-CASSCF / eV | 5.667 |
| E(T1) SA-CASSCF / eV | 3.052 |
| E(T2) SA-CASSCF / eV | 3.993 |
| f(S1) SA-CASSCF | 0.282985719 |
| f(S2) SA-CASSCF | 0.132895806 |
| E(S1) SC-NEVPT2 / eV | 3.952 |
| E(S2) SC-NEVPT2 / eV | 4.726 |
| E(T1) SC-NEVPT2 / eV | 2.828 |
| E(T2) SC-NEVPT2 / eV | 3.809 |
| f(S1) SC-NEVPT2 | 0.240901248 |
| f(S2) SC-NEVPT2 | 0.110835847 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UBIJEW |
| SMILES | Brc1ccc(cc1)C1=NC(=CN(Cc2ccccc2)C1=O)C=O |
| InChI | InChI=1S/C18H13BrN2O2/c19-15-8-6-14(7-9-15)17-18(23)21(11-16(12-22)20-17)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2 |
| Molecular Formula | C18 H13 Br1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UBIJEW&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* |