Published April 29, 2026
| Version v1.0
Dataset
Open
BBTHLD
Description
Excited state energies, ORCA output file and optimised ground state geometry of BBTHLD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740880007029 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.076 |
| E(S2) SA-CASSCF / eV | 5.294 |
| E(T1) SA-CASSCF / eV | 2.892 |
| E(T2) SA-CASSCF / eV | 3.159 |
| f(S1) SA-CASSCF | 0.000773459 |
| f(S2) SA-CASSCF | 0.247726523 |
| E(S1) SC-NEVPT2 / eV | 3.082 |
| E(S2) SC-NEVPT2 / eV | 4.147 |
| E(T1) SC-NEVPT2 / eV | 2.943 |
| E(T2) SC-NEVPT2 / eV | 3.272 |
| f(S1) SC-NEVPT2 | 0.000774986 |
| f(S2) SC-NEVPT2 | 0.194055129 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BBTHLD |
| SMILES | Brc1ccc(cc1)C(=O)N1CCSC1=S |
| InChI | InChI=1S/C10H8BrNOS2/c11-8-3-1-7(2-4-8)9(13)12-5-6-15-10(12)14/h1-4H,5-6H2 |
| Molecular Formula | C10 H8 Br1 N1 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BBTHLD&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* |