Published April 29, 2026
| Version v1.0
Dataset
Open
OFIYAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of OFIYAE. Full dataset available here: BenchmarkSet1500.csv.
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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 | 4.182 |
| E(S2) SA-CASSCF / eV | 4.396 |
| E(T1) SA-CASSCF / eV | 2.138 |
| E(T2) SA-CASSCF / eV | 2.952 |
| f(S1) SA-CASSCF | 1.07e-06 |
| f(S2) SA-CASSCF | 2.278732995 |
| E(S1) SC-NEVPT2 / eV | 2.491 |
| E(S2) SC-NEVPT2 / eV | 3.894 |
| E(T1) SC-NEVPT2 / eV | 2.078 |
| E(T2) SC-NEVPT2 / eV | 2.852 |
| f(S1) SC-NEVPT2 | 9.98e-07 |
| f(S2) SC-NEVPT2 | 1.290894349 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OFIYAE |
| SMILES | S1C(=CC=C1C1=CC=C(S1)c1ccccn1)C1=CC=C(S1)C1=CC=C(S1)c1ccccn1 |
| InChI | InChI=1S/C26H16N2S4/c1-3-15-27-17(5-1)19-7-9-21(29-19)23-11-13-25(31-23)26-14-12-24(32-26)22-10-8-20(30-22)18-6-2-4-16-28-18/h1-16H |
| Molecular Formula | C26 H16 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OFIYAE&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* |