Published April 29, 2026
| Version v1.0
Dataset
Open
UFODID
Description
Excited state energies, ORCA output file and optimised ground state geometry of UFODID. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 4.215 |
| E(S2) SA-CASSCF / eV | 4.56 |
| E(T1) SA-CASSCF / eV | 3.91 |
| E(T2) SA-CASSCF / eV | 3.991 |
| f(S1) SA-CASSCF | 0.012813866 |
| f(S2) SA-CASSCF | 0.000967504 |
| E(S1) SC-NEVPT2 / eV | 2.546 |
| E(S2) SC-NEVPT2 / eV | 2.67 |
| E(T1) SC-NEVPT2 / eV | 2.342 |
| E(T2) SC-NEVPT2 / eV | 2.503 |
| f(S1) SC-NEVPT2 | 0.007740273 |
| f(S2) SC-NEVPT2 | 0.000566546 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UFODID |
| SMILES | CSC1=C(SC)SC(S1)=C1Se C2=C(SC(S2)=C2SC3=C(SCCS3)S2)Se 1 |
| InChI | InChI=1S/C14H10S10Se2/c1-15-5-6(16-2)20-11(19-5)14-25-12-13(26-14)24-10(23-12)9-21-7-8(22-9)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=UFODID&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* |