Published April 29, 2026
| Version v1.0
Dataset
Open
UFODOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of UFODOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(50.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.81.947 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.156 |
| E(S2) SA-CASSCF / eV | 4.649 |
| E(T1) SA-CASSCF / eV | 3.737 |
| E(T2) SA-CASSCF / eV | 3.973 |
| f(S1) SA-CASSCF | 0.054886908 |
| f(S2) SA-CASSCF | 0.00010153 |
| E(S1) SC-NEVPT2 / eV | 2.318 |
| E(S2) SC-NEVPT2 / eV | 2.658 |
| E(T1) SC-NEVPT2 / eV | 2.094 |
| E(T2) SC-NEVPT2 / eV | 4.008 |
| f(S1) SC-NEVPT2 | 0.030608677 |
| f(S2) SC-NEVPT2 | 5.81e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UFODOJ |
| SMILES | CSC1=C(SC)SC(S1)=C1SC2=C(S1)Se C(Se 2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C14H10S10Se2/c1-15-5-6(16-2)20-9(19-5)10-23-12-13(24-10)26-14(25-12)11-21-7-8(22-11)18-4-3-17-7/h3-4H2,1-2H3 |
| Molecular Formula | C14 H10 S10 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UFODOJ&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* |