Published April 29, 2026
| Version v1.0
Dataset
Open
ECUWAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of ECUWAA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b104640n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.225 |
| E(S2) SA-CASSCF / eV | 5.678 |
| E(T1) SA-CASSCF / eV | 3.289 |
| E(T2) SA-CASSCF / eV | 3.58 |
| f(S1) SA-CASSCF | 0.002881345 |
| f(S2) SA-CASSCF | 0.064144549 |
| E(S1) SC-NEVPT2 / eV | 2.708 |
| E(S2) SC-NEVPT2 / eV | 3.72 |
| E(T1) SC-NEVPT2 / eV | 3.215 |
| E(T2) SC-NEVPT2 / eV | 3.334 |
| f(S1) SC-NEVPT2 | 0.00149313 |
| f(S2) SC-NEVPT2 | 0.042022118 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ECUWAA |
| SMILES | N#CC1=CSC(S1)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C9H5NS6/c10-3-5-4-13-8(14-5)9-15-6-7(16-9)12-2-1-11-6/h4H,1-2H2 |
| Molecular Formula | C9 H5 N1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ECUWAA&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* |