Published April 29, 2026
| Version v1.0
Dataset
Open
OFIXUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of OFIXUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(68.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg701148z (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.344 |
| E(S2) SA-CASSCF / eV | 4.586 |
| E(T1) SA-CASSCF / eV | 2.2 |
| E(T2) SA-CASSCF / eV | 3.1 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 2.025592591 |
| E(S1) SC-NEVPT2 / eV | 2.55 |
| E(S2) SC-NEVPT2 / eV | 3.988 |
| E(T1) SC-NEVPT2 / eV | 2.125 |
| E(T2) SC-NEVPT2 / eV | 2.957 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 1.126178341 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OFIXUX |
| SMILES | S1C(=CC=C1C1=CC=C(S1)c1cccnc1)C1=CC=C(S1)C1=CC=C(S1)c1cccnc1 |
| InChI | InChI=1S/C26H16N2S4/c1-3-17(15-27-13-1)19-5-7-21(29-19)23-9-11-25(31-23)26-12-10-24(32-26)22-8-6-20(30-22)18-4-2-14-28-16-18/h1-16H |
| Molecular Formula | C26 H16 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OFIXUX&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* |