Published April 29, 2026
| Version v1.0
Dataset
Open
BANFED
Description
Excited state energies, ORCA output file and optimised ground state geometry of BANFED. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol202662s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.63 |
| E(S2) SA-CASSCF / eV | 5.058 |
| E(T1) SA-CASSCF / eV | 3.064 |
| E(T2) SA-CASSCF / eV | 4.12 |
| f(S1) SA-CASSCF | 0.047196331 |
| f(S2) SA-CASSCF | 0.093134191 |
| E(S1) SC-NEVPT2 / eV | 3.681 |
| E(S2) SC-NEVPT2 / eV | 4.266 |
| E(T1) SC-NEVPT2 / eV | 3.147 |
| E(T2) SC-NEVPT2 / eV | 3.723 |
| f(S1) SC-NEVPT2 | 0.043490787 |
| f(S2) SC-NEVPT2 | 0.067786646 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BANFED |
| SMILES | S1c2ccccc2c2c1c1Sc3ccccc3c1c1nccnc21 |
| InChI | InChI=1S/C20H10N2S2/c1-3-7-13-11(5-1)15-17-18(22-10-9-21-17)16-12-6-2-4-8-14(12)24-20(16)19(15)23-13/h1-10H |
| Molecular Formula | C20 H10 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BANFED&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* |