Published April 29, 2026
| Version v1.0
Dataset
Open
GUDWEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUDWEH. Full dataset available here: BenchmarkSet1500.csv.
Files
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(45.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a904015c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.27 |
| E(S2) SA-CASSCF / eV | 4.585 |
| E(T1) SA-CASSCF / eV | 3.095 |
| E(T2) SA-CASSCF / eV | 3.138 |
| f(S1) SA-CASSCF | 0.001050966 |
| f(S2) SA-CASSCF | 2.018449215 |
| E(S1) SC-NEVPT2 / eV | 2.925 |
| E(S2) SC-NEVPT2 / eV | 3.208 |
| E(T1) SC-NEVPT2 / eV | 2.668 |
| E(T2) SC-NEVPT2 / eV | 3.073 |
| f(S1) SC-NEVPT2 | 0.001030993 |
| f(S2) SC-NEVPT2 | 1.287562855 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUDWEH |
| SMILES | CCN1C(=O)C(=Cc2ccc(cc2)N(C)C)C(=O)N(CC)C1=S |
| InChI | InChI=1S/C17H21N3O2S/c1-5-19-15(21)14(16(22)20(6-2)17(19)23)11-12-7-9-13(10-8-12)18(3)4/h7-11H,5-6H2,1-4H3 |
| Molecular Formula | C17 H21 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUDWEH&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* |