Published April 29, 2026
| Version v1.0
Dataset
Open
PEGHEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEGHEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja303435n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.196 |
| E(S2) SA-CASSCF / eV | 5.555 |
| E(T1) SA-CASSCF / eV | 3.666 |
| E(T2) SA-CASSCF / eV | 3.963 |
| f(S1) SA-CASSCF | 0.000199872 |
| f(S2) SA-CASSCF | 0.029808995 |
| E(S1) SC-NEVPT2 / eV | 2.778 |
| E(S2) SC-NEVPT2 / eV | 3.662 |
| E(T1) SC-NEVPT2 / eV | 2.724 |
| E(T2) SC-NEVPT2 / eV | 3.258 |
| f(S1) SC-NEVPT2 | 0.000132329 |
| f(S2) SC-NEVPT2 | 0.019650094 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEGHEQ |
| SMILES | CC1=C(C)SC(S1)=C1SC2=C(OCCO2)S1 |
| InChI | InChI=1S/C10H10O2S4/c1-5-6(2)14-9(13-5)10-15-7-8(16-10)12-4-3-11-7/h3-4H2,1-2H3 |
| Molecular Formula | C10 H10 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEGHEQ&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* |