Published April 29, 2026
| Version v1.0
Dataset
Open
SOKZUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of SOKZUP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg401883g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.353 |
| E(S2) SA-CASSCF / eV | 4.514 |
| E(T1) SA-CASSCF / eV | 3.616 |
| E(T2) SA-CASSCF / eV | 3.993 |
| f(S1) SA-CASSCF | 0.013058673 |
| f(S2) SA-CASSCF | 8.37e-05 |
| E(S1) SC-NEVPT2 / eV | 2.452 |
| E(S2) SC-NEVPT2 / eV | 2.535 |
| E(T1) SC-NEVPT2 / eV | 2.31 |
| E(T2) SC-NEVPT2 / eV | 3.505 |
| f(S1) SC-NEVPT2 | 0.007355666 |
| f(S2) SC-NEVPT2 | 4.7e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SOKZUP |
| SMILES | COC(=O)C1=C(SC(S1)=C1SC2=C(SC(S2)=C2SC3=C(SCCS3)S2)S1)C(=O)OC |
| InChI | InChI=1S/C16H10O4S10/c1-19-7(17)5-6(8(18)20-2)24-11(23-5)12-27-15-16(28-12)30-14(29-15)13-25-9-10(26-13)22-4-3-21-9/h3-4H2,1-2H3 |
| Molecular Formula | C16 H10 O4 S10 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SOKZUP&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* |