Published April 29, 2026
| Version v1.0
Dataset
Open
DAFFUM
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAFFUM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(80.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:0cce145be7de859ebf7a38af6e620d77
|
80.6 MB | Download |
|
md5:a1b791bbbcb1d70fafed46bdee399396
|
2.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b400809j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.297 |
| E(S2) SA-CASSCF / eV | 6.241 |
| E(T1) SA-CASSCF / eV | 3.551 |
| E(T2) SA-CASSCF / eV | 3.644 |
| f(S1) SA-CASSCF | 0.007822806 |
| f(S2) SA-CASSCF | 0.06770406 |
| E(S1) SC-NEVPT2 / eV | 3.042 |
| E(S2) SC-NEVPT2 / eV | 4.618 |
| E(T1) SC-NEVPT2 / eV | 3.453 |
| E(T2) SC-NEVPT2 / eV | 3.524 |
| f(S1) SC-NEVPT2 | 0.004492926 |
| f(S2) SC-NEVPT2 | 0.050101848 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAFFUM |
| SMILES | CCCCCCSC1=C(SCCCCCC)SC(S1)=C1SC2=C(Br)SC(=C2S1)Br |
| InChI | InChI=1S/C20H26Br2S7/c1-3-5-7-9-11-23-17-18(24-12-10-8-6-4-2)29-20(28-17)19-25-13-14(26-19)16(22)27-15(13)21/h3-12H2,1-2H3 |
| Molecular Formula | C20 H26 Br2 S7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAFFUM&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* |