Published April 29, 2026
| Version v1.0
Dataset
Open
WELGUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of WELGUS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7CP07274K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.381 |
| E(S2) SA-CASSCF / eV | 5.675 |
| E(T1) SA-CASSCF / eV | 3.221 |
| E(T2) SA-CASSCF / eV | 3.988 |
| f(S1) SA-CASSCF | 0.937248908 |
| f(S2) SA-CASSCF | 0.095743796 |
| E(S1) SC-NEVPT2 / eV | 3.391 |
| E(S2) SC-NEVPT2 / eV | 3.541 |
| E(T1) SC-NEVPT2 / eV | 2.992 |
| E(T2) SC-NEVPT2 / eV | 3.85 |
| f(S1) SC-NEVPT2 | 0.616902278 |
| f(S2) SC-NEVPT2 | 0.057206411 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WELGUS |
| SMILES | CCN(CC)c1ccc2C=C(N3C(=NC(=C3c3ccccc3)c3ccccc3)c3ccccc3O)C(=O)Oc2c1 |
| InChI | InChI=1S/C34H29N3O3/c1-3-36(4-2)26-20-19-25-21-28(34(39)40-30(25)22-26)37-32(24-15-9-6-10-16-24)31(23-13-7-5-8-14-23)35-33(37)27-17-11-12-18-29(27)38/h5-22,38H,3-4H2,1-2H3 |
| Molecular Formula | C34 H29 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WELGUS&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* |