Published April 29, 2026
| Version v1.0
Dataset
Open
NIQCIZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIQCIZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.1997.599 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.234 |
| E(S2) SA-CASSCF / eV | 6.236 |
| E(T1) SA-CASSCF / eV | 3.581 |
| E(T2) SA-CASSCF / eV | 3.581 |
| f(S1) SA-CASSCF | 0.000339096 |
| f(S2) SA-CASSCF | 0.054911679 |
| E(S1) SC-NEVPT2 / eV | 2.688 |
| E(S2) SC-NEVPT2 / eV | 4.515 |
| E(T1) SC-NEVPT2 / eV | 3.354 |
| E(T2) SC-NEVPT2 / eV | 3.602 |
| f(S1) SC-NEVPT2 | 0.00017413 |
| f(S2) SC-NEVPT2 | 0.039756407 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIQCIZ |
| SMILES | CSC1=C(SC)SC(S1)=C1SC(=C(Br)S1)Br |
| InChI | InChI=1S/C8H6Br2S6/c1-11-5-6(12-2)16-8(15-5)7-13-3(9)4(10)14-7/h1-2H3 |
| Molecular Formula | C8 H6 Br2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIQCIZ&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* |