Published April 29, 2026
| Version v1.0
Dataset
Open
VEKPAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEKPAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2006.06.006 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.066 |
| E(S2) SA-CASSCF / eV | 4.873 |
| E(T1) SA-CASSCF / eV | 3.58 |
| E(T2) SA-CASSCF / eV | 4.003 |
| f(S1) SA-CASSCF | 0.005280576 |
| f(S2) SA-CASSCF | 0.006552398 |
| E(S1) SC-NEVPT2 / eV | 2.828 |
| E(S2) SC-NEVPT2 / eV | 3.582 |
| E(T1) SC-NEVPT2 / eV | 2.931 |
| E(T2) SC-NEVPT2 / eV | 3.586 |
| f(S1) SC-NEVPT2 | 0.003672895 |
| f(S2) SC-NEVPT2 | 0.004816681 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEKPAD |
| SMILES | BrC1=C(Br)SC(S1)=C1Se C2=C(SCCS2)Se 1 |
| InChI | InChI=1S/C8H4Br2S4Se2/c9-3-4(10)14-5(13-3)8-15-6-7(16-8)12-2-1-11-6/h1-2H2 |
| Molecular Formula | C8 H4 Br2 S4 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEKPAD&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* |