Published April 29, 2026
| Version v1.0
Dataset
Open
UHOBOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of UHOBOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.200900278 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.085 |
| E(S2) SA-CASSCF / eV | 6.149 |
| E(T1) SA-CASSCF / eV | 3.598 |
| E(T2) SA-CASSCF / eV | 3.617 |
| f(S1) SA-CASSCF | 0.01847497 |
| f(S2) SA-CASSCF | 0.028984819 |
| E(S1) SC-NEVPT2 / eV | 2.884 |
| E(S2) SC-NEVPT2 / eV | 3.638 |
| E(T1) SC-NEVPT2 / eV | 3.106 |
| E(T2) SC-NEVPT2 / eV | 3.109 |
| f(S1) SC-NEVPT2 | 0.01047901 |
| f(S2) SC-NEVPT2 | 0.01714597 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UHOBOJ |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SC(=C(S2)c1ccccn1)c1ccccn1 |
| InChI | InChI=1S/C20H12N2S8/c1-3-7-21-11(5-1)13-14(12-6-2-4-8-22-12)26-18-17(25-13)29-20(30-18)19-27-15-16(28-19)24-10-9-23-15/h1-8H,9-10H2 |
| Molecular Formula | C20 H12 N2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UHOBOJ&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* |