Published April 29, 2026
| Version v1.0
Dataset
Open
YIGDUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of YIGDUP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3TC30220B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.655 |
| E(S2) SA-CASSCF / eV | 4.919 |
| E(T1) SA-CASSCF / eV | 2.482 |
| E(T2) SA-CASSCF / eV | 3.538 |
| f(S1) SA-CASSCF | 1.951510721 |
| f(S2) SA-CASSCF | 0.24670288 |
| E(S1) SC-NEVPT2 / eV | 3.032 |
| E(S2) SC-NEVPT2 / eV | 4.294 |
| E(T1) SC-NEVPT2 / eV | 2.406 |
| E(T2) SC-NEVPT2 / eV | 3.288 |
| f(S1) SC-NEVPT2 | 1.271131013 |
| f(S2) SC-NEVPT2 | 0.215367691 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YIGDUP |
| SMILES | O1C(=CC=C1c1ccc(cc1)c1ccccc1)C1=CC=C(S1)c1ccc(cc1)c1ccccc1 |
| InChI | InChI=1S/C32H22OS/c1-3-7-23(8-4-1)25-11-15-27(16-12-25)29-19-20-30(33-29)32-22-21-31(34-32)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H |
| Molecular Formula | C32 H22 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YIGDUP&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* |