Published April 29, 2026
| Version v1.0
Dataset
Open
PELWAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of PELWAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p19930001761 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.999 |
| E(S2) SA-CASSCF / eV | 4.678 |
| E(T1) SA-CASSCF / eV | 2.833 |
| E(T2) SA-CASSCF / eV | 3.426 |
| f(S1) SA-CASSCF | 7.5e-05 |
| f(S2) SA-CASSCF | 0.000140147 |
| E(S1) SC-NEVPT2 / eV | 3.423 |
| E(S2) SC-NEVPT2 / eV | 4.47 |
| E(T1) SC-NEVPT2 / eV | 3.255 |
| E(T2) SC-NEVPT2 / eV | 3.841 |
| f(S1) SC-NEVPT2 | 8.57e-05 |
| f(S2) SC-NEVPT2 | 0.000133925 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PELWAE |
| SMILES | COC(=O)C1CSC(C)N1C(=O)C(=N+ =N- )C(C)=O |
| InChI | InChI=1S/C10H13N3O4S/c1-5(14)8(12-11)9(15)13-6(2)18-4-7(13)10(16)17-3/h6-7H,4H2,1-3H3 |
| Molecular Formula | C10 H13 N3 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PELWAE&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* |