Published April 29, 2026
| Version v1.0
Dataset
Open
DEXWAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of DEXWAF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807003789 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.22 |
| E(S2) SA-CASSCF / eV | 5.894 |
| E(T1) SA-CASSCF / eV | 2.834 |
| E(T2) SA-CASSCF / eV | 3.356 |
| f(S1) SA-CASSCF | 1.079479677 |
| f(S2) SA-CASSCF | 0.255565993 |
| E(S1) SC-NEVPT2 / eV | 3.262 |
| E(S2) SC-NEVPT2 / eV | 5.461 |
| E(T1) SC-NEVPT2 / eV | 2.729 |
| E(T2) SC-NEVPT2 / eV | 3.627 |
| f(S1) SC-NEVPT2 | 0.674572415 |
| f(S2) SC-NEVPT2 | 0.236772302 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DEXWAF |
| SMILES | CN(C)c1ccc(C=CC(=O)C2=C(Br)C=CS2)cc1 |
| InChI | InChI=1S/C15H14BrNOS/c1-17(2)12-6-3-11(4-7-12)5-8-14(18)15-13(16)9-10-19-15/h3-10H,1-2H3 |
| Molecular Formula | C15 H14 Br1 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DEXWAF&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* |