Published April 29, 2026
| Version v1.0
Dataset
Open
KIXRAK
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIXRAK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.8 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 | 2.744 |
| E(S2) SA-CASSCF / eV | 3.798 |
| E(T1) SA-CASSCF / eV | 2.588 |
| E(T2) SA-CASSCF / eV | 2.917 |
| f(S1) SA-CASSCF | 0.000167249 |
| f(S2) SA-CASSCF | 0.001711306 |
| E(S1) SC-NEVPT2 / eV | 2.917 |
| E(S2) SC-NEVPT2 / eV | 3.471 |
| E(T1) SC-NEVPT2 / eV | 2.78 |
| E(T2) SC-NEVPT2 / eV | 3.217 |
| f(S1) SC-NEVPT2 | 0.000177832 |
| f(S2) SC-NEVPT2 | 0.001563787 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIXRAK |
| SMILES | CSC1=NC(=S)N(C)C(=S)N1C |
| InChI | InChI=1S/C6H9N3S3/c1-8-4(10)7-5(12-3)9(2)6(8)11/h1-3H3 |
| Molecular Formula | C6 H9 N3 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIXRAK&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* |