Published April 29, 2026
| Version v1.0
Dataset
Open
ZIGDEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZIGDEY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.67.2368 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.369 |
| E(S2) SA-CASSCF / eV | 4.805 |
| E(T1) SA-CASSCF / eV | 3.917 |
| E(T2) SA-CASSCF / eV | 3.971 |
| f(S1) SA-CASSCF | 0.00010325 |
| f(S2) SA-CASSCF | 0.001702665 |
| E(S1) SC-NEVPT2 / eV | 2.452 |
| E(S2) SC-NEVPT2 / eV | 2.621 |
| E(T1) SC-NEVPT2 / eV | 2.281 |
| E(T2) SC-NEVPT2 / eV | 3.726 |
| f(S1) SC-NEVPT2 | 5.79e-05 |
| f(S2) SC-NEVPT2 | 0.000928852 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZIGDEY |
| SMILES | CSC1=C(SC)SC(S1)=C1SC2=C(SC(S2)=C2SC3=C(OCCO3)S2)S1 |
| InChI | InChI=1S/C14H10O2S10/c1-17-7-8(18-2)22-11(21-7)12-25-13-14(26-12)24-10(23-13)9-19-5-6(20-9)16-4-3-15-5/h3-4H2,1-2H3 |
| Molecular Formula | C14 H10 O2 S10 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZIGDEY&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* |