Published April 29, 2026
| Version v1.0
Dataset
Open
KATLID
Description
Excited state energies, ORCA output file and optimised ground state geometry of KATLID. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.20160301 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.312 |
| E(S2) SA-CASSCF / eV | 4.527 |
| E(T1) SA-CASSCF / eV | 2.137 |
| E(T2) SA-CASSCF / eV | 2.206 |
| f(S1) SA-CASSCF | 4.13e-05 |
| f(S2) SA-CASSCF | 0.126184199 |
| E(S1) SC-NEVPT2 / eV | 2.354 |
| E(S2) SC-NEVPT2 / eV | 3.936 |
| E(T1) SC-NEVPT2 / eV | 2.205 |
| E(T2) SC-NEVPT2 / eV | 2.302 |
| f(S1) SC-NEVPT2 | 4.2e-05 |
| f(S2) SC-NEVPT2 | 0.109714809 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KATLID |
| SMILES | COC(=O)C1=C(SC(S1)=C1SC(SC1=S)=C1SC(=C(SC(C)C)S1)SC(C)C)C(=O)OC |
| InChI | InChI=1S/C19H20O4S9/c1-7(2)25-16-17(26-8(3)4)32-19(31-16)18-29-11(14(24)30-18)15-27-9(12(20)22-5)10(28-15)13(21)23-6/h7-8H,1-6H3 |
| Molecular Formula | C19 H20 O4 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KATLID&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* |