Published April 29, 2026
| Version v1.0
Dataset
Open
YUZLOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of YUZLOU. Full dataset available here: BenchmarkSet1500.csv.
Files
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(133.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c39950001201 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.2 |
| E(S2) SA-CASSCF / eV | 6.126 |
| E(T1) SA-CASSCF / eV | 3.438 |
| E(T2) SA-CASSCF / eV | 3.583 |
| f(S1) SA-CASSCF | 0.001901896 |
| f(S2) SA-CASSCF | 0.056311758 |
| E(S1) SC-NEVPT2 / eV | 2.578 |
| E(S2) SC-NEVPT2 / eV | 4.303 |
| E(T1) SC-NEVPT2 / eV | 3.391 |
| E(T2) SC-NEVPT2 / eV | 3.42 |
| f(S1) SC-NEVPT2 | 0.000942969 |
| f(S2) SC-NEVPT2 | 0.039555617 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YUZLOU |
| SMILES | OCCOCCSC1=C(SCCOCCO)SC(S1)=C1SC(=C(SCCOCCO)S1)SCCOCCO |
| InChI | InChI=1S/C22H36O8S8/c23-1-5-27-9-13-31-17-18(32-14-10-28-6-2-24)36-21(35-17)22-37-19(33-15-11-29-7-3-25)20(38-22)34-16-12-30-8-4-26/h23-26H,1-16H2 |
| Molecular Formula | C22 H36 O8 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YUZLOU&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* |