Published April 29, 2026
| Version v1.0
Dataset
Open
KIVDAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIVDAV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(22.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm702690w (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.397 |
| E(S2) SA-CASSCF / eV | 5.73 |
| E(T1) SA-CASSCF / eV | 3.924 |
| E(T2) SA-CASSCF / eV | 4.184 |
| f(S1) SA-CASSCF | 0.000777384 |
| f(S2) SA-CASSCF | 0.699093466 |
| E(S1) SC-NEVPT2 / eV | 2.379 |
| E(S2) SC-NEVPT2 / eV | 4.046 |
| E(T1) SC-NEVPT2 / eV | 2.267 |
| E(T2) SC-NEVPT2 / eV | 2.843 |
| f(S1) SC-NEVPT2 | 0.000420674 |
| f(S2) SC-NEVPT2 | 0.493580774 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIVDAV |
| SMILES | C1CC2=C(C1)SC(S2)=C1SC2=C(CCC2)S1 |
| InChI | InChI=1S/C12H12S4/c1-3-7-8(4-1)14-11(13-7)12-15-9-5-2-6-10(9)16-12/h1-6H2 |
| Molecular Formula | C12 H12 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIVDAV&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* |