Published April 29, 2026
| Version v1.0
Dataset
Open
BAQBEA01
Description
Excited state energies, ORCA output file and optimised ground state geometry of BAQBEA01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc3ypj7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.036 |
| E(S2) SA-CASSCF / eV | 3.495 |
| E(T1) SA-CASSCF / eV | 2.938 |
| E(T2) SA-CASSCF / eV | 3.355 |
| f(S1) SA-CASSCF | 0.000347894 |
| f(S2) SA-CASSCF | 0.047666651 |
| E(S1) SC-NEVPT2 / eV | 3.249 |
| E(S2) SC-NEVPT2 / eV | 3.599 |
| E(T1) SC-NEVPT2 / eV | 3.149 |
| E(T2) SC-NEVPT2 / eV | 3.221 |
| f(S1) SC-NEVPT2 | 0.000372216 |
| f(S2) SC-NEVPT2 | 0.049092849 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BAQBEA01 |
| SMILES | N(C1=NC2=S(S1)SC(=N2)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C15H11N3S3/c1-3-7-11(8-4-1)13-17-15-18-14(20-21(15)19-13)16-12-9-5-2-6-10-12/h1-10H,(H,16,18) |
| Molecular Formula | C15 H11 N3 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BAQBEA01&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* |