Published April 29, 2026
| Version v1.0
Dataset
Open
NOGFAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOGFAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(67.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270197018441 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.329 |
| E(S2) SA-CASSCF / eV | 4.545 |
| E(T1) SA-CASSCF / eV | 2.49 |
| E(T2) SA-CASSCF / eV | 2.907 |
| f(S1) SA-CASSCF | 0.00028431 |
| f(S2) SA-CASSCF | 0.119937177 |
| E(S1) SC-NEVPT2 / eV | 2.869 |
| E(S2) SC-NEVPT2 / eV | 3.826 |
| E(T1) SC-NEVPT2 / eV | 2.2 |
| E(T2) SC-NEVPT2 / eV | 2.75 |
| f(S1) SC-NEVPT2 | 0.000245001 |
| f(S2) SC-NEVPT2 | 0.100959957 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOGFAQ |
| SMILES | O=C1OC(=O)C(=C2c3ccccc3c3ccccc23)C1=C1C2CC3CC(C2)CC1C3 |
| InChI | InChI=1S/C27H22O3/c28-26-24(22-16-10-14-9-15(12-16)13-17(22)11-14)25(27(29)30-26)23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-8,14-17H,9-13H2 |
| Molecular Formula | C27 H22 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOGFAQ&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* |