Published April 29, 2026
| Version v1.0
Dataset
Open
ASIHOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ASIHOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b308514g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.607 |
| E(S2) SA-CASSCF / eV | 5.477 |
| E(T1) SA-CASSCF / eV | 3.702 |
| E(T2) SA-CASSCF / eV | 4.059 |
| f(S1) SA-CASSCF | 0.100878512 |
| f(S2) SA-CASSCF | 0.057582809 |
| E(S1) SC-NEVPT2 / eV | 2.973 |
| E(S2) SC-NEVPT2 / eV | 3.389 |
| E(T1) SC-NEVPT2 / eV | 2.804 |
| E(T2) SC-NEVPT2 / eV | 3.328 |
| f(S1) SC-NEVPT2 | 0.065099099 |
| f(S2) SC-NEVPT2 | 0.035627844 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ASIHOZ |
| SMILES | CC(=O)Oc1ccc(cc1)C1=C(C)SC(S1)=C1SC2=C(S1)Se CCSe 2 |
| InChI | InChI=1S/C17H14O2S4Se2/c1-9-13(11-3-5-12(6-4-11)19-10(2)18)21-14(20-9)15-22-16-17(23-15)25-8-7-24-16/h3-6H,7-8H2,1-2H3 |
| Molecular Formula | C17 H14 O2 S4 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASIHOZ&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* |