Published April 29, 2026
| Version v1.0
Dataset
Open
UVUBOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of UVUBOE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2016.09.001 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.545 |
| E(S2) SA-CASSCF / eV | 5.094 |
| E(T1) SA-CASSCF / eV | 3.101 |
| E(T2) SA-CASSCF / eV | 4.156 |
| f(S1) SA-CASSCF | 0.907847601 |
| f(S2) SA-CASSCF | 0.166935422 |
| E(S1) SC-NEVPT2 / eV | 3.657 |
| E(S2) SC-NEVPT2 / eV | 4.179 |
| E(T1) SC-NEVPT2 / eV | 2.78 |
| E(T2) SC-NEVPT2 / eV | 3.646 |
| f(S1) SC-NEVPT2 | 0.730419798 |
| f(S2) SC-NEVPT2 | 0.136931753 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UVUBOE |
| SMILES | CCNC(=O)C(=NNc1ccc(Cl)cc1N(=O)=O)C(C)=O |
| InChI | InChI=1S/C12H13ClN4O4/c1-3-14-12(19)11(7(2)18)16-15-9-5-4-8(13)6-10(9)17(20)21/h4-6,15H,3H2,1-2H3,(H,14,19) |
| Molecular Formula | C12 H13 Cl1 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UVUBOE&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* |