Published April 29, 2026
| Version v1.0
Dataset
Open
DERBOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of DERBOS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200600392 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.746 |
| E(S2) SA-CASSCF / eV | 7.091 |
| E(T1) SA-CASSCF / eV | 3.417 |
| E(T2) SA-CASSCF / eV | 4.301 |
| f(S1) SA-CASSCF | 0.017304094 |
| f(S2) SA-CASSCF | 0.629855757 |
| E(S1) SC-NEVPT2 / eV | 4.02 |
| E(S2) SC-NEVPT2 / eV | 5.359 |
| E(T1) SC-NEVPT2 / eV | 3.221 |
| E(T2) SC-NEVPT2 / eV | 4.379 |
| f(S1) SC-NEVPT2 | 0.016141298 |
| f(S2) SC-NEVPT2 | 0.357069279 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DERBOS |
| SMILES | C(SC1=C(SCc2ccncc2)SC(S1)=C1Sc2ccccc2S1)c1ccncc1 |
| InChI | InChI=1S/C22H16N2S6/c1-2-4-18-17(3-1)27-21(28-18)22-29-19(25-13-15-5-9-23-10-6-15)20(30-22)26-14-16-7-11-24-12-8-16/h1-12H,13-14H2 |
| Molecular Formula | C22 H16 N2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DERBOS&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* |