Published April 29, 2026
| Version v1.0
Dataset
Open
DERCAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of DERCAF. Full dataset available here: BenchmarkSet1500.csv.
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 | 5.878 |
| E(S2) SA-CASSCF / eV | 6.735 |
| E(T1) SA-CASSCF / eV | 4.506 |
| E(T2) SA-CASSCF / eV | 4.807 |
| f(S1) SA-CASSCF | 0.100265423 |
| f(S2) SA-CASSCF | 0.027886314 |
| E(S1) SC-NEVPT2 / eV | 4.156 |
| E(S2) SC-NEVPT2 / eV | 5.449 |
| E(T1) SC-NEVPT2 / eV | 4.607 |
| E(T2) SC-NEVPT2 / eV | 4.65 |
| f(S1) SC-NEVPT2 | 0.092947864 |
| f(S2) SC-NEVPT2 | 0.017205312 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DERCAF |
| SMILES | C1COC2=C(O1)SC(S2)=C1SC(=C(SCc2ccncc2)S1)SCc1ccncc1 |
| InChI | InChI=1S/C20H16N2O2S6/c1-5-21-6-2-13(1)11-25-17-18(26-12-14-3-7-22-8-4-14)30-20(29-17)19-27-15-16(28-19)24-10-9-23-15/h1-8H,9-12H2 |
| Molecular Formula | C20 H16 N2 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DERCAF&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* |