Published April 29, 2026
| Version v1.0
Dataset
Open
YIBFAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of YIBFAS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo301093f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.035 |
| E(S2) SA-CASSCF / eV | 5.753 |
| E(T1) SA-CASSCF / eV | 2.595 |
| E(T2) SA-CASSCF / eV | 4.019 |
| f(S1) SA-CASSCF | 0.018879445 |
| f(S2) SA-CASSCF | 0.055484038 |
| E(S1) SC-NEVPT2 / eV | 4.316 |
| E(S2) SC-NEVPT2 / eV | 4.589 |
| E(T1) SC-NEVPT2 / eV | 2.736 |
| E(T2) SC-NEVPT2 / eV | 4.007 |
| f(S1) SC-NEVPT2 | 0.017206853 |
| f(S2) SC-NEVPT2 | 0.041623499 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YIBFAS |
| SMILES | O=C(c1ccccc1)C1=C(OC(=C1c1ccccc1)C=Cc1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C31H22O2/c32-30(25-17-9-3-10-18-25)29-28(24-15-7-2-8-16-24)27(22-21-23-13-5-1-6-14-23)33-31(29)26-19-11-4-12-20-26/h1-22H |
| Molecular Formula | C31 H22 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YIBFAS&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* |