Published April 29, 2026
| Version v1.0
Dataset
Open
UREMUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of UREMUA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811014358 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.917 |
| E(S2) SA-CASSCF / eV | 5.766 |
| E(T1) SA-CASSCF / eV | 3.687 |
| E(T2) SA-CASSCF / eV | 4.194 |
| f(S1) SA-CASSCF | 0.103232283 |
| f(S2) SA-CASSCF | 0.727369869 |
| E(S1) SC-NEVPT2 / eV | 4.135 |
| E(S2) SC-NEVPT2 / eV | 4.26 |
| E(T1) SC-NEVPT2 / eV | 3.366 |
| E(T2) SC-NEVPT2 / eV | 3.898 |
| f(S1) SC-NEVPT2 | 0.086811246 |
| f(S2) SC-NEVPT2 | 0.53735172 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UREMUA |
| SMILES | CC1(C)OC(=O)C(=CNc2ccccc2N(=O)=O)C(=O)O1 |
| InChI | InChI=1S/C13H12N2O6/c1-13(2)20-11(16)8(12(17)21-13)7-14-9-5-3-4-6-10(9)15(18)19/h3-7,14H,1-2H3 |
| Molecular Formula | C13 H12 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UREMUA&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* |