Published April 29, 2026
| Version v1.0
Dataset
Open
TAYFUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAYFUX. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.6b11079 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.133 |
| E(S2) SA-CASSCF / eV | 4.656 |
| E(T1) SA-CASSCF / eV | 2.857 |
| E(T2) SA-CASSCF / eV | 4.162 |
| f(S1) SA-CASSCF | 0.722206097 |
| f(S2) SA-CASSCF | 0.1091537 |
| E(S1) SC-NEVPT2 / eV | 3.879 |
| E(S2) SC-NEVPT2 / eV | 4.293 |
| E(T1) SC-NEVPT2 / eV | 2.93 |
| E(T2) SC-NEVPT2 / eV | 3.919 |
| f(S1) SC-NEVPT2 | 0.677789978 |
| f(S2) SC-NEVPT2 | 0.100641477 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAYFUX |
| SMILES | COc1ccc2ccc3OC(=C(c4ccccc4Br)c3c2c1)N(=O)=O |
| InChI | InChI=1S/C19H12BrNO4/c1-24-12-8-6-11-7-9-16-17(14(11)10-12)18(19(25-16)21(22)23)13-4-2-3-5-15(13)20/h2-10H,1H3 |
| Molecular Formula | C19 H12 Br1 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAYFUX&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* |