Published April 29, 2026
| Version v1.0
Dataset
Open
KATLOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KATLOJ. Full dataset available here: BenchmarkSet1500.csv.
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 | 4.526 |
| E(T1) SA-CASSCF / eV | 2.137 |
| E(T2) SA-CASSCF / eV | 2.206 |
| f(S1) SA-CASSCF | 4.14e-05 |
| f(S2) SA-CASSCF | 0.127091408 |
| E(S1) SC-NEVPT2 / eV | 2.355 |
| E(S2) SC-NEVPT2 / eV | 3.931 |
| E(T1) SC-NEVPT2 / eV | 2.206 |
| E(T2) SC-NEVPT2 / eV | 2.303 |
| f(S1) SC-NEVPT2 | 4.22e-05 |
| f(S2) SC-NEVPT2 | 0.110376313 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KATLOJ |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1SC(=S)C(S1)=C1SC(=C(S1)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C19H20O4S9/c1-5-7-25-16-17(26-8-6-2)32-19(31-16)18-29-11(14(24)30-18)15-27-9(12(20)22-3)10(28-15)13(21)23-4/h5-8H2,1-4H3 |
| Molecular Formula | C19 H20 O4 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KATLOJ&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* |