Published April 29, 2026
| Version v1.0
Dataset
Open
TAYBOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAYBOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(100.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0040-4020(96)00173-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.346 |
| E(S2) SA-CASSCF / eV | 5.059 |
| E(T1) SA-CASSCF / eV | 1.619 |
| E(T2) SA-CASSCF / eV | 3.976 |
| f(S1) SA-CASSCF | 0.083687384 |
| f(S2) SA-CASSCF | 1.026215128 |
| E(S1) SC-NEVPT2 / eV | 2.494 |
| E(S2) SC-NEVPT2 / eV | 3.832 |
| E(T1) SC-NEVPT2 / eV | 1.521 |
| E(T2) SC-NEVPT2 / eV | 4.009 |
| f(S1) SC-NEVPT2 | 0.073798141 |
| f(S2) SC-NEVPT2 | 0.505836557 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAYBOK |
| SMILES | O=C1OC(=C(C(=O)c2ccccc2)C1=C1C(=O)OC(=C1C(=O)c1ccccc1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C34H20O6/c35-29(21-13-5-1-6-14-21)27-25(33(37)39-31(27)23-17-9-3-10-18-23)26-28(30(36)22-15-7-2-8-16-22)32(40-34(26)38)24-19-11-4-12-20-24/h1-20H |
| Molecular Formula | C34 H20 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAYBOK&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* |