Published April 29, 2026
| Version v1.0
Dataset
Open
HIFSIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIFSIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270195012832 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.389 |
| E(S2) SA-CASSCF / eV | 6.282 |
| E(T1) SA-CASSCF / eV | 3.56 |
| E(T2) SA-CASSCF / eV | 3.635 |
| f(S1) SA-CASSCF | 0.003263929 |
| f(S2) SA-CASSCF | 0.063141293 |
| E(S1) SC-NEVPT2 / eV | 2.944 |
| E(S2) SC-NEVPT2 / eV | 4.431 |
| E(T1) SC-NEVPT2 / eV | 3.463 |
| E(T2) SC-NEVPT2 / eV | 3.553 |
| f(S1) SC-NEVPT2 | 0.001782995 |
| f(S2) SC-NEVPT2 | 0.044536831 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIFSIY |
| SMILES | CSC1=C(SC)SC(S1)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C10H10S8/c1-11-5-6(12-2)16-9(15-5)10-17-7-8(18-10)14-4-3-13-7/h3-4H2,1-2H3 |
| Molecular Formula | C10 H10 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIFSIY&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* |