Published April 29, 2026
| Version v1.0
Dataset
Open
WEWZUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEWZUV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1071/CH12112 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.017 |
| E(S2) SA-CASSCF / eV | 4.673 |
| E(T1) SA-CASSCF / eV | 2.406 |
| E(T2) SA-CASSCF / eV | 3.379 |
| f(S1) SA-CASSCF | 2.825595038 |
| f(S2) SA-CASSCF | 0.000298754 |
| E(S1) SC-NEVPT2 / eV | 3.04 |
| E(S2) SC-NEVPT2 / eV | 3.885 |
| E(T1) SC-NEVPT2 / eV | 2.202 |
| E(T2) SC-NEVPT2 / eV | 2.853 |
| f(S1) SC-NEVPT2 | 2.138617101 |
| f(S2) SC-NEVPT2 | 0.000248413 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEWZUV |
| SMILES | S1C(=CC=C1C1=CC=C(S1)c1ccc(cc1)N1C=CC=C1)C1=CC=C(S1)c1ccc(cc1)N1C=CC=C1 |
| InChI | InChI=1S/C32H22N2S3/c1-2-20-33(19-1)25-9-5-23(6-10-25)27-13-15-29(35-27)31-17-18-32(37-31)30-16-14-28(36-30)24-7-11-26(12-8-24)34-21-3-4-22-34/h1-22H |
| Molecular Formula | C32 H22 N2 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEWZUV&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* |