Published April 29, 2026
| Version v1.0
Dataset
Open
SAQYIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAQYIU. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c2cc31138k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.021 |
| E(S2) SA-CASSCF / eV | 5.884 |
| E(T1) SA-CASSCF / eV | 2.816 |
| E(T2) SA-CASSCF / eV | 3.704 |
| f(S1) SA-CASSCF | 0.055255586 |
| f(S2) SA-CASSCF | 0.420572491 |
| E(S1) SC-NEVPT2 / eV | 4.281 |
| E(S2) SC-NEVPT2 / eV | 4.396 |
| E(T1) SC-NEVPT2 / eV | 2.918 |
| E(T2) SC-NEVPT2 / eV | 3.82 |
| f(S1) SC-NEVPT2 | 0.047115915 |
| f(S2) SC-NEVPT2 | 0.314246737 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAQYIU |
| SMILES | Fc1cccc(c1)C1=C2C(=C(O1)c1ccccc1)C(=C(C(=O)c1ccccc1)C2(C(=O)c1ccccc1)c1cccc(F)c1)c1cccc(F)c1 |
| InChI | InChI=1S/C45H27F3O3/c46-34-22-10-19-31(25-34)37-38-40(43(32-20-11-23-35(47)26-32)51-42(38)29-15-6-2-7-16-29)45(33-21-12-24-36(48)27-33,44(50)30-17-8-3-9-18-30)39(37)41(49)28-13-4-1-5-14-28/h1-27H |
| Molecular Formula | C45 H27 F3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAQYIU&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* |