Published April 29, 2026
| Version v1.0
Dataset
Open
WENSEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of WENSEP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(127.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c2ra22870j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.186 |
| E(S2) SA-CASSCF / eV | 4.048 |
| E(T1) SA-CASSCF / eV | 1.742 |
| E(T2) SA-CASSCF / eV | 2.715 |
| f(S1) SA-CASSCF | 1.379373219 |
| f(S2) SA-CASSCF | 6.73e-05 |
| E(S1) SC-NEVPT2 / eV | 1.942 |
| E(S2) SC-NEVPT2 / eV | 3.083 |
| E(T1) SC-NEVPT2 / eV | 1.344 |
| E(T2) SC-NEVPT2 / eV | 2.403 |
| f(S1) SC-NEVPT2 | 0.840991132 |
| f(S2) SC-NEVPT2 | 5.12e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WENSEP |
| SMILES | CCOC(=O)C1=NC(c2cc3cc4ccccc4cc3cc12)=C1N=C(C(=O)OCC)c2cc3cc4ccccc4cc3cc12 |
| InChI | InChI=1S/C38H26N2O4/c1-3-43-37(41)35-31-19-27-15-23-11-7-5-9-21(23)13-25(27)17-29(31)33(39-35)34-30-18-26-14-22-10-6-8-12-24(22)16-28(26)20-32(30)36(40-34)38(42)44-4-2/h5-20H,3-4H2,1-2H3 |
| Molecular Formula | C38 H26 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WENSEP&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* |