Published April 29, 2026
| Version v1.0
Dataset
Open
GAFDAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAFDAU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(45.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201000019 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.465 |
| E(S2) SA-CASSCF / eV | 4.415 |
| E(T1) SA-CASSCF / eV | 2.129 |
| E(T2) SA-CASSCF / eV | 3.183 |
| f(S1) SA-CASSCF | 2.53e-07 |
| f(S2) SA-CASSCF | 0.097849105 |
| E(S1) SC-NEVPT2 / eV | 3.435 |
| E(S2) SC-NEVPT2 / eV | 3.734 |
| E(T1) SC-NEVPT2 / eV | 1.845 |
| E(T2) SC-NEVPT2 / eV | 3.215 |
| f(S1) SC-NEVPT2 | 2.51e-07 |
| f(S2) SC-NEVPT2 | 0.082766773 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAFDAU |
| SMILES | CC(C)(C)C(=CC=CC=CC=CC=CC=O)C(C)(C)C |
| InChI | InChI=1S/C19H28O/c1-18(2,3)17(19(4,5)6)15-13-11-9-7-8-10-12-14-16-20/h7-16H,1-6H3 |
| Molecular Formula | C19 H28 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAFDAU&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* |