Published April 29, 2026
| Version v1.0
Dataset
Open
VUXWUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUXWUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(35.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989015019325 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.928 |
| E(S2) SA-CASSCF / eV | 5.824 |
| E(T1) SA-CASSCF / eV | 3.477 |
| E(T2) SA-CASSCF / eV | 4.268 |
| f(S1) SA-CASSCF | 0.036147626 |
| f(S2) SA-CASSCF | 1.506885664 |
| E(S1) SC-NEVPT2 / eV | 3.882 |
| E(S2) SC-NEVPT2 / eV | 4.298 |
| E(T1) SC-NEVPT2 / eV | 3.24 |
| E(T2) SC-NEVPT2 / eV | 3.748 |
| f(S1) SC-NEVPT2 | 0.031525563 |
| f(S2) SC-NEVPT2 | 1.004248209 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUXWUI |
| SMILES | CCOc1cccc2C=C(C(=O)Oc12)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C17H13NO5/c1-2-22-15-5-3-4-12-10-14(17(19)23-16(12)15)11-6-8-13(9-7-11)18(20)21/h3-10H,2H2,1H3 |
| Molecular Formula | C17 H13 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUXWUI&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* |