Published April 29, 2026
| Version v1.0
Dataset
Open
HALBAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of HALBAA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.inorgchem.6b01555 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.948 |
| E(S2) SA-CASSCF / eV | 5.058 |
| E(T1) SA-CASSCF / eV | 3.942 |
| E(T2) SA-CASSCF / eV | 4.023 |
| f(S1) SA-CASSCF | 0.019186405 |
| f(S2) SA-CASSCF | 0.189608146 |
| E(S1) SC-NEVPT2 / eV | 3.151 |
| E(S2) SC-NEVPT2 / eV | 3.422 |
| E(T1) SC-NEVPT2 / eV | 2.938 |
| E(T2) SC-NEVPT2 / eV | 3.414 |
| f(S1) SC-NEVPT2 | 0.012217136 |
| f(S2) SC-NEVPT2 | 0.128276848 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HALBAA |
| SMILES | N#Cc1ccc2SC(Sc2c1)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C13H7NS6/c14-6-7-1-2-8-9(5-7)18-12(17-8)13-19-10-11(20-13)16-4-3-15-10/h1-2,5H,3-4H2 |
| Molecular Formula | C13 H7 N1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HALBAA&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* |