Published April 29, 2026
| Version v1.0
Dataset
Open
BZHTSC
Description
Excited state energies, ORCA output file and optimised ground state geometry of BZHTSC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.52.2223 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.943 |
| E(S2) SA-CASSCF / eV | 5.724 |
| E(T1) SA-CASSCF / eV | 2.781 |
| E(T2) SA-CASSCF / eV | 3.121 |
| f(S1) SA-CASSCF | 9.06e-05 |
| f(S2) SA-CASSCF | 0.002203198 |
| E(S1) SC-NEVPT2 / eV | 3.209 |
| E(S2) SC-NEVPT2 / eV | 5.351 |
| E(T1) SC-NEVPT2 / eV | 3.077 |
| E(T2) SC-NEVPT2 / eV | 3.446 |
| f(S1) SC-NEVPT2 | 9.88e-05 |
| f(S2) SC-NEVPT2 | 0.002059603 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BZHTSC |
| SMILES | O=C(NC(=S)N(N=Cc1ccccc1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C21H17N3OS/c25-20(18-12-6-2-7-13-18)23-21(26)24(19-14-8-3-9-15-19)22-16-17-10-4-1-5-11-17/h1-16H,(H,23,25,26) |
| Molecular Formula | C21 H17 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BZHTSC&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* |