Published April 29, 2026
| Version v1.0
Dataset
Open
UPAWUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of UPAWUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811007823 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.116 |
| E(S2) SA-CASSCF / eV | 6.334 |
| E(T1) SA-CASSCF / eV | 3.301 |
| E(T2) SA-CASSCF / eV | 3.53 |
| f(S1) SA-CASSCF | 0.055971639 |
| f(S2) SA-CASSCF | 0.647247252 |
| E(S1) SC-NEVPT2 / eV | 3.432 |
| E(S2) SC-NEVPT2 / eV | 3.961 |
| E(T1) SC-NEVPT2 / eV | 2.826 |
| E(T2) SC-NEVPT2 / eV | 3.457 |
| f(S1) SC-NEVPT2 | 0.036245723 |
| f(S2) SC-NEVPT2 | 0.350666964 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UPAWUE |
| SMILES | C(SC1=C(SCc2ccccc2)SC(S1)=C1SC(=C(SCc2ccccc2)S1)SCc1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C34H28S8/c1-5-13-25(14-6-1)21-35-29-30(36-22-26-15-7-2-8-16-26)40-33(39-29)34-41-31(37-23-27-17-9-3-10-18-27)32(42-34)38-24-28-19-11-4-12-20-28/h1-20H,21-24H2 |
| Molecular Formula | C34 H28 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UPAWUE&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* |