Published April 29, 2026
| Version v1.0
Dataset
Open
SATQAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of SATQAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2005.08.104 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.24 |
| E(S2) SA-CASSCF / eV | 5.85 |
| E(T1) SA-CASSCF / eV | 3.361 |
| E(T2) SA-CASSCF / eV | 3.572 |
| f(S1) SA-CASSCF | 0.015626135 |
| f(S2) SA-CASSCF | 0.069140584 |
| E(S1) SC-NEVPT2 / eV | 2.862 |
| E(S2) SC-NEVPT2 / eV | 3.979 |
| E(T1) SC-NEVPT2 / eV | 3.296 |
| E(T2) SC-NEVPT2 / eV | 3.306 |
| f(S1) SC-NEVPT2 | 0.008534621 |
| f(S2) SC-NEVPT2 | 0.047030846 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SATQAG |
| SMILES | CC1COC(=N1)C1=CSC(S1)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C12H11NOS6/c1-6-4-14-8(13-6)7-5-17-11(18-7)12-19-9-10(20-12)16-3-2-15-9/h5-6H,2-4H2,1H3 |
| Molecular Formula | C12 H11 N1 O1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SATQAG&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* |