Published April 29, 2026
| Version v1.0
Dataset
Open
GIYFID
Description
Excited state energies, ORCA output file and optimised ground state geometry of GIYFID. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/ncrs.1998.213.14.409 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.087 |
| E(S2) SA-CASSCF / eV | 5.52 |
| E(T1) SA-CASSCF / eV | 3.276 |
| E(T2) SA-CASSCF / eV | 3.861 |
| f(S1) SA-CASSCF | 1.913466335 |
| f(S2) SA-CASSCF | 0.024608319 |
| E(S1) SC-NEVPT2 / eV | 3.257 |
| E(S2) SC-NEVPT2 / eV | 4.338 |
| E(T1) SC-NEVPT2 / eV | 2.55 |
| E(T2) SC-NEVPT2 / eV | 3.267 |
| f(S1) SC-NEVPT2 | 1.22497105 |
| f(S2) SC-NEVPT2 | 0.019338983 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GIYFID |
| SMILES | COc1ccc2cc(ccc2c1)C#Cc1cccc2cccc(C#Cc3ccc4cc(OC)ccc4c3)c12 |
| InChI | InChI=1S/C36H24O2/c1-37-34-19-17-30-21-25(11-15-32(30)23-34)9-13-28-7-3-5-27-6-4-8-29(36(27)28)14-10-26-12-16-33-24-35(38-2)20-18-31(33)22-26/h3-8,11-12,15-24H,1-2H3 |
| Molecular Formula | C36 H24 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIYFID&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* |