Published April 29, 2026
| Version v1.0
Dataset
Open
VIKKEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIKKEF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:887f58a228b71f2f525e11807411598d
|
10.2 MB | Download |
|
md5:dd7ca1b85db75c3b44fd7a6f948fa8ab
|
696 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c39910000092 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.054 |
| E(S2) SA-CASSCF / eV | 4.82 |
| E(T1) SA-CASSCF / eV | 3.496 |
| E(T2) SA-CASSCF / eV | 3.813 |
| f(S1) SA-CASSCF | 0.002062625 |
| f(S2) SA-CASSCF | 0.077418476 |
| E(S1) SC-NEVPT2 / eV | 3.181 |
| E(S2) SC-NEVPT2 / eV | 4.105 |
| E(T1) SC-NEVPT2 / eV | 3.176 |
| E(T2) SC-NEVPT2 / eV | 3.286 |
| f(S1) SC-NEVPT2 | 0.001618423 |
| f(S2) SC-NEVPT2 | 0.065941104 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIKKEF |
| SMILES | BrC1=C(Br)SC(S1)=C1SC=CS1 |
| InChI | InChI=1S/C6H2Br2S4/c7-3-4(8)12-6(11-3)5-9-1-2-10-5/h1-2H |
| Molecular Formula | C6 H2 Br2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIKKEF&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* |