Published April 29, 2026
| Version v1.0
Dataset
Open
LEWZUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEWZUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.199413791 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.138 |
| E(S2) SA-CASSCF / eV | 6.644 |
| E(T1) SA-CASSCF / eV | 3.562 |
| E(T2) SA-CASSCF / eV | 4.039 |
| f(S1) SA-CASSCF | 4.05e-05 |
| f(S2) SA-CASSCF | 0.563396536 |
| E(S1) SC-NEVPT2 / eV | 2.717 |
| E(S2) SC-NEVPT2 / eV | 3.962 |
| E(T1) SC-NEVPT2 / eV | 3.14 |
| E(T2) SC-NEVPT2 / eV | 3.941 |
| f(S1) SC-NEVPT2 | 2.14e-05 |
| f(S2) SC-NEVPT2 | 0.335991872 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEWZUI |
| SMILES | CC1=C2SCCCCCCCCCCSC3=C(C)SC(=C(S1)S2)S3 |
| InChI | InChI=1S/C18H26S6/c1-13-15-19-11-9-7-5-3-4-6-8-10-12-20-16-14(2)22-18(24-16)17(21-13)23-15/h3-12H2,1-2H3 |
| Molecular Formula | C18 H26 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEWZUI&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* |