Published April 29, 2026
| Version v1.0
Dataset
Open
QIWXEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIWXEA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1134/S1070363206100343 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.569 |
| E(S2) SA-CASSCF / eV | 4.479 |
| E(T1) SA-CASSCF / eV | 3.14 |
| E(T2) SA-CASSCF / eV | 3.416 |
| f(S1) SA-CASSCF | 0.00074926 |
| f(S2) SA-CASSCF | 1.101973555 |
| E(S1) SC-NEVPT2 / eV | 3.576 |
| E(S2) SC-NEVPT2 / eV | 3.705 |
| E(T1) SC-NEVPT2 / eV | 2.946 |
| E(T2) SC-NEVPT2 / eV | 3.416 |
| f(S1) SC-NEVPT2 | 0.000750742 |
| f(S2) SC-NEVPT2 | 0.911654674 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIWXEA |
| SMILES | C=COCCN1C=C(SC1=S)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C13H12N2O3S2/c1-2-18-8-7-14-9-12(20-13(14)19)10-3-5-11(6-4-10)15(16)17/h2-6,9H,1,7-8H2 |
| Molecular Formula | C13 H12 N2 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIWXEA&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* |