Published April 29, 2026
| Version v1.0
Dataset
Open
UWUGEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of UWUGEA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11164-015-2414-6 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.604 |
| E(S2) SA-CASSCF / eV | 5.571 |
| E(T1) SA-CASSCF / eV | 2.815 |
| E(T2) SA-CASSCF / eV | 3.85 |
| f(S1) SA-CASSCF | 0.563367895 |
| f(S2) SA-CASSCF | 0.458333221 |
| E(S1) SC-NEVPT2 / eV | 3.682 |
| E(S2) SC-NEVPT2 / eV | 4.259 |
| E(T1) SC-NEVPT2 / eV | 3.202 |
| E(T2) SC-NEVPT2 / eV | 3.774 |
| f(S1) SC-NEVPT2 | 0.450586158 |
| f(S2) SC-NEVPT2 | 0.350425383 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UWUGEA |
| SMILES | O=C1C2=CC(=C3NCCCN3C2Oc2ccccc12)N(=O)=O |
| InChI | InChI=1S/C15H13N3O4/c19-13-9-4-1-2-5-12(9)22-15-10(13)8-11(18(20)21)14-16-6-3-7-17(14)15/h1-2,4-5,8,15-16H,3,6-7H2 |
| Molecular Formula | C15 H13 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UWUGEA&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* |