Published April 29, 2026
| Version v1.0
Dataset
Open
OCUFID
Description
Excited state energies, ORCA output file and optimised ground state geometry of OCUFID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om200266q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.074 |
| E(S2) SA-CASSCF / eV | 5.956 |
| E(T1) SA-CASSCF / eV | 3.368 |
| E(T2) SA-CASSCF / eV | 3.571 |
| f(S1) SA-CASSCF | 0.003861844 |
| f(S2) SA-CASSCF | 0.082026517 |
| E(S1) SC-NEVPT2 / eV | 2.658 |
| E(S2) SC-NEVPT2 / eV | 4.081 |
| E(T1) SC-NEVPT2 / eV | 3.316 |
| E(T2) SC-NEVPT2 / eV | 3.351 |
| f(S1) SC-NEVPT2 | 0.002022683 |
| f(S2) SC-NEVPT2 | 0.056213563 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OCUFID |
| SMILES | CC1=C(C)SC(S1)=C1SC(=C(S1)C#C)C |
| InChI | InChI=1S/C11H10S4/c1-5-9-8(4)14-11(15-9)10-12-6(2)7(3)13-10/h1H,2-4H3 |
| Molecular Formula | C11 H10 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OCUFID&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* |