Published April 29, 2026
| Version v1.0
Dataset
Open
TIVBAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIVBAC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808004054 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.467 |
| E(S2) SA-CASSCF / eV | 5.631 |
| E(T1) SA-CASSCF / eV | 2.577 |
| E(T2) SA-CASSCF / eV | 4.345 |
| f(S1) SA-CASSCF | 0.443086904 |
| f(S2) SA-CASSCF | 0.345231769 |
| E(S1) SC-NEVPT2 / eV | 3.698 |
| E(S2) SC-NEVPT2 / eV | 4.835 |
| E(T1) SC-NEVPT2 / eV | 2.536 |
| E(T2) SC-NEVPT2 / eV | 3.996 |
| f(S1) SC-NEVPT2 | 0.299694636 |
| f(S2) SC-NEVPT2 | 0.296462315 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIVBAC |
| SMILES | CSC(SC)=C(C=C(C#N)C#N)C(=O)c1ccc(C)cc1 |
| InChI | InChI=1S/C16H14N2OS2/c1-11-4-6-13(7-5-11)15(19)14(16(20-2)21-3)8-12(9-17)10-18/h4-8H,1-3H3 |
| Molecular Formula | C16 H14 N2 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIVBAC&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* |