Published April 29, 2026
| Version v1.0
Dataset
Open
UHUCAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of UHUCAB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.75.2359 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.231 |
| E(S2) SA-CASSCF / eV | 4.091 |
| E(T1) SA-CASSCF / eV | 1.626 |
| E(T2) SA-CASSCF / eV | 3.167 |
| f(S1) SA-CASSCF | 1.002406076 |
| f(S2) SA-CASSCF | 0.82622287 |
| E(S1) SC-NEVPT2 / eV | 2.445 |
| E(S2) SC-NEVPT2 / eV | 3.164 |
| E(T1) SC-NEVPT2 / eV | 1.745 |
| E(T2) SC-NEVPT2 / eV | 3.043 |
| f(S1) SC-NEVPT2 | 0.758596787 |
| f(S2) SC-NEVPT2 | 0.638975694 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UHUCAB |
| SMILES | Brc1ccc(cc1)N1C(=CC=C1C1=CC=C(S1)C(C#N)=C(C#N)C#N)C1=CC=CS1 |
| InChI | InChI=1S/C23H11BrN4S2/c24-16-3-5-17(6-4-16)28-19(22-2-1-11-29-22)7-8-20(28)23-10-9-21(30-23)18(14-27)15(12-25)13-26/h1-11H |
| Molecular Formula | C23 H11 Br1 N4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UHUCAB&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* |