Published April 29, 2026
| Version v1.0
Dataset
Open
KIXSOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIXSOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270100000214 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.28 |
| E(S2) SA-CASSCF / eV | 3.402 |
| E(T1) SA-CASSCF / eV | 3.039 |
| E(T2) SA-CASSCF / eV | 3.15 |
| f(S1) SA-CASSCF | 3.33e-06 |
| f(S2) SA-CASSCF | 4.35e-05 |
| E(S1) SC-NEVPT2 / eV | 3.305 |
| E(S2) SC-NEVPT2 / eV | 3.33 |
| E(T1) SC-NEVPT2 / eV | 3.118 |
| E(T2) SC-NEVPT2 / eV | 3.21 |
| f(S1) SC-NEVPT2 | 3.38e-06 |
| f(S2) SC-NEVPT2 | 4.23e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIXSOZ |
| SMILES | CN1C(=S)N(C)C(=S)N(C)C1=S |
| InChI | InChI=1S/C6H9N3S3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3 |
| Molecular Formula | C6 H9 N3 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIXSOZ&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* |