Published April 29, 2026
| Version v1.0
Dataset
Open
AGEFAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of AGEFAV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536813017339 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.214 |
| E(S2) SA-CASSCF / eV | 4.323 |
| E(T1) SA-CASSCF / eV | 2.815 |
| E(T2) SA-CASSCF / eV | 3.113 |
| f(S1) SA-CASSCF | 0.000623119 |
| f(S2) SA-CASSCF | 0.511389698 |
| E(S1) SC-NEVPT2 / eV | 3.239 |
| E(S2) SC-NEVPT2 / eV | 3.663 |
| E(T1) SC-NEVPT2 / eV | 2.907 |
| E(T2) SC-NEVPT2 / eV | 3.167 |
| f(S1) SC-NEVPT2 | 0.000627941 |
| f(S2) SC-NEVPT2 | 0.433278269 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AGEFAV |
| SMILES | OC(=CC(=S)Nc1ccccc1)c1ccc(Cl)cc1Cl |
| InChI | InChI=1S/C15H11Cl2NOS/c16-10-6-7-12(13(17)8-10)14(19)9-15(20)18-11-4-2-1-3-5-11/h1-9,19H,(H,18,20) |
| Molecular Formula | C15 H11 Cl2 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AGEFAV&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* |