Published April 29, 2026
| Version v1.0
Dataset
Open
SUXZEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUXZEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(54.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1098-1071(2000)11:5<329::AID-HC3>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.893 |
| E(S2) SA-CASSCF / eV | 5.877 |
| E(T1) SA-CASSCF / eV | 3.461 |
| E(T2) SA-CASSCF / eV | 4.056 |
| f(S1) SA-CASSCF | 0.541954006 |
| f(S2) SA-CASSCF | 0.014344029 |
| E(S1) SC-NEVPT2 / eV | 3.698 |
| E(S2) SC-NEVPT2 / eV | 5.616 |
| E(T1) SC-NEVPT2 / eV | 3.111 |
| E(T2) SC-NEVPT2 / eV | 4.041 |
| f(S1) SC-NEVPT2 | 0.409511486 |
| f(S2) SC-NEVPT2 | 0.013707891 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUXZEQ |
| SMILES | COc1ccc(cc1)C(=O)CC1SSC(S1)=CC(=O)c1ccc(OC)cc1 |
| InChI | InChI=1S/C20H18O4S3/c1-23-15-7-3-13(4-8-15)17(21)11-19-25-20(27-26-19)12-18(22)14-5-9-16(24-2)10-6-14/h3-11,20H,12H2,1-2H3 |
| Molecular Formula | C20 H18 O4 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUXZEQ&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* |