Published April 29, 2026
| Version v1.0
Dataset
Open
WIWBUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIWBUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1522-2675(20000705)83:7<1576::AID-HLCA1576>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.846 |
| E(S2) SA-CASSCF / eV | 6.132 |
| E(T1) SA-CASSCF / eV | 3.28 |
| E(T2) SA-CASSCF / eV | 4.016 |
| f(S1) SA-CASSCF | 0.210251123 |
| f(S2) SA-CASSCF | 0.462696773 |
| E(S1) SC-NEVPT2 / eV | 4.356 |
| E(S2) SC-NEVPT2 / eV | 4.931 |
| E(T1) SC-NEVPT2 / eV | 3.131 |
| E(T2) SC-NEVPT2 / eV | 3.982 |
| f(S1) SC-NEVPT2 | 0.177357492 |
| f(S2) SC-NEVPT2 | 0.328728358 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIWBUZ |
| SMILES | COc1ccc(cc1)C(=O)C1=C(N=C(Se 1)N1CCCCC1)c1ccccc1 |
| InChI | InChI=1S/C22H22N2O2Se/c1-26-18-12-10-17(11-13-18)20(25)21-19(16-8-4-2-5-9-16)23-22(27-21)24-14-6-3-7-15-24/h2,4-5,8-13H,3,6-7,14-15H2,1H3 |
| Molecular Formula | C22 H22 N2 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIWBUZ&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* |