Published April 29, 2026
| Version v1.0
Dataset
Open
XEYYAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEYYAB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(16.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-00-S(I)79 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.114 |
| E(S2) SA-CASSCF / eV | 5.679 |
| E(T1) SA-CASSCF / eV | 3.654 |
| E(T2) SA-CASSCF / eV | 3.951 |
| f(S1) SA-CASSCF | 0.000764277 |
| f(S2) SA-CASSCF | 0.072091088 |
| E(S1) SC-NEVPT2 / eV | 2.346 |
| E(S2) SC-NEVPT2 / eV | 3.479 |
| E(T1) SC-NEVPT2 / eV | 2.183 |
| E(T2) SC-NEVPT2 / eV | 3.25 |
| f(S1) SC-NEVPT2 | 0.000435935 |
| f(S2) SC-NEVPT2 | 0.044164653 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEYYAB |
| SMILES | ClC1=C(Cl)SC(S1)=C1SC2=C(OCCO2)S1 |
| InChI | InChI=1S/C8H4Cl2O2S4/c9-3-4(10)14-7(13-3)8-15-5-6(16-8)12-2-1-11-5/h1-2H2 |
| Molecular Formula | C8 H4 Cl2 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEYYAB&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* |