Published April 29, 2026
| Version v1.0
Dataset
Open
ALAGUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of ALAGUR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(23.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/zkri-2015-1902 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.288 |
| E(S2) SA-CASSCF / eV | 6.015 |
| E(T1) SA-CASSCF / eV | 2.747 |
| E(T2) SA-CASSCF / eV | 3.31 |
| f(S1) SA-CASSCF | 0.048378978 |
| f(S2) SA-CASSCF | 0.000279758 |
| E(S1) SC-NEVPT2 / eV | 5.334 |
| E(S2) SC-NEVPT2 / eV | 6.558 |
| E(T1) SC-NEVPT2 / eV | 3.038 |
| E(T2) SC-NEVPT2 / eV | 3.632 |
| f(S1) SC-NEVPT2 | 0.04879502 |
| f(S2) SC-NEVPT2 | 0.000305042 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ALAGUR |
| SMILES | CN(N=CC1=CC=C(S1)N(=O)=O)C(=O)C1=CC=CS1 |
| InChI | InChI=1S/C11H9N3O3S2/c1-13(11(15)9-3-2-6-18-9)12-7-8-4-5-10(19-8)14(16)17/h2-7H,1H3 |
| Molecular Formula | C11 H9 N3 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ALAGUR&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* |