Published April 29, 2026
| Version v1.0
Dataset
Open
TEWDAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEWDAA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jlac.199619960621 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.295 |
| E(S2) SA-CASSCF / eV | 5.983 |
| E(T1) SA-CASSCF / eV | 2.857 |
| E(T2) SA-CASSCF / eV | 3.128 |
| f(S1) SA-CASSCF | 0.267071868 |
| f(S2) SA-CASSCF | 3.18e-05 |
| E(S1) SC-NEVPT2 / eV | 4.305 |
| E(S2) SC-NEVPT2 / eV | 6.019 |
| E(T1) SC-NEVPT2 / eV | 2.875 |
| E(T2) SC-NEVPT2 / eV | 3.154 |
| f(S1) SC-NEVPT2 | 0.217105485 |
| f(S2) SC-NEVPT2 | 3.2e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEWDAA |
| SMILES | N#CC1=C(SCCCSC(=C(SCCCS1)C#N)C#N)C#N |
| InChI | InChI=1S/C14H12N4S4/c15-7-11-13(9-17)21-5-2-6-22-14(10-18)12(8-16)20-4-1-3-19-11/h1-6H2 |
| Molecular Formula | C14 H12 N4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEWDAA&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* |