Published April 29, 2026
| Version v1.0
Dataset
Open
WAXGAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of WAXGAF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(140.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adfm.201102030 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.56 |
| E(S2) SA-CASSCF / eV | 5.704 |
| E(T1) SA-CASSCF / eV | 3.469 |
| E(T2) SA-CASSCF / eV | 3.548 |
| f(S1) SA-CASSCF | 1.141655972 |
| f(S2) SA-CASSCF | 0.000167468 |
| E(S1) SC-NEVPT2 / eV | 3.336 |
| E(S2) SC-NEVPT2 / eV | 3.765 |
| E(T1) SC-NEVPT2 / eV | 2.943 |
| E(T2) SC-NEVPT2 / eV | 3.076 |
| f(S1) SC-NEVPT2 | 0.684907807 |
| f(S2) SC-NEVPT2 | 0.000110531 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WAXGAF |
| SMILES | S1C=CC=C1C(c1ccc(cc1)C(C1=CC=CS1)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C42H30S2/c1-5-15-31(16-6-1)39(32-17-7-2-8-18-32)41(37-23-13-29-43-37)35-25-27-36(28-26-35)42(38-24-14-30-44-38)40(33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-30H |
| Molecular Formula | C42 H30 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WAXGAF&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* |