Published April 29, 2026
| Version v1.0
Dataset
Open
TEJQIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEJQIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806007161 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.402 |
| E(S2) SA-CASSCF / eV | 6.637 |
| E(T1) SA-CASSCF / eV | 3.57 |
| E(T2) SA-CASSCF / eV | 3.647 |
| f(S1) SA-CASSCF | 2.2e-05 |
| f(S2) SA-CASSCF | 0.067833586 |
| E(S1) SC-NEVPT2 / eV | 2.704 |
| E(S2) SC-NEVPT2 / eV | 4.969 |
| E(T1) SC-NEVPT2 / eV | 3.377 |
| E(T2) SC-NEVPT2 / eV | 3.714 |
| f(S1) SC-NEVPT2 | 1.1e-05 |
| f(S2) SC-NEVPT2 | 0.050782573 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEJQIJ |
| SMILES | C1COC2SC3=C(SC2O1)SC(S3)=C1SC2=C(SC3OCCOC3S2)S1 |
| InChI | InChI=1S/C14H12O4S8/c1-2-16-6-5(15-1)19-9-10(20-6)24-13(23-9)14-25-11-12(26-14)22-8-7(21-11)17-3-4-18-8/h5-8H,1-4H2 |
| Molecular Formula | C14 H12 O4 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEJQIJ&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* |