Published April 29, 2026
| Version v1.0
Dataset
Open
GAFFIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAFFIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(78.1 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 | 4.557 |
| E(S2) SA-CASSCF / eV | 5.722 |
| E(T1) SA-CASSCF / eV | 2.231 |
| E(T2) SA-CASSCF / eV | 3.555 |
| f(S1) SA-CASSCF | 2e-09 |
| f(S2) SA-CASSCF | 0.039410274 |
| E(S1) SC-NEVPT2 / eV | 4.535 |
| E(S2) SC-NEVPT2 / eV | 5.712 |
| E(T1) SC-NEVPT2 / eV | 2.26 |
| E(T2) SC-NEVPT2 / eV | 3.691 |
| f(S1) SC-NEVPT2 | 2e-09 |
| f(S2) SC-NEVPT2 | 0.039337819 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAFFIE |
| SMILES | CC(C)(C)C(=CC=CC=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C24H42/c1-21(2,3)19(22(4,5)6)17-15-13-14-16-18-20(23(7,8)9)24(10,11)12/h13-18H,1-12H3 |
| Molecular Formula | C24 H42 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAFFIE&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* |