Published April 29, 2026
| Version v1.0
Dataset
Open
EQOGIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of EQOGIA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2003.10.057 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.396 |
| E(S2) SA-CASSCF / eV | 3.532 |
| E(T1) SA-CASSCF / eV | 2.246 |
| E(T2) SA-CASSCF / eV | 2.557 |
| f(S1) SA-CASSCF | 8.47e-07 |
| f(S2) SA-CASSCF | 1.30715668 |
| E(S1) SC-NEVPT2 / eV | 2.186 |
| E(S2) SC-NEVPT2 / eV | 2.241 |
| E(T1) SC-NEVPT2 / eV | 1.938 |
| E(T2) SC-NEVPT2 / eV | 2.073 |
| f(S1) SC-NEVPT2 | 7.73e-07 |
| f(S2) SC-NEVPT2 | 0.829237005 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EQOGIA |
| SMILES | CC1=C(SSC1=CC(=S)C=C1SSC(=C1C)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H18S5/c1-15-20(25-27-22(15)17-9-5-3-6-10-17)13-19(24)14-21-16(2)23(28-26-21)18-11-7-4-8-12-18/h3-14H,1-2H3 |
| Molecular Formula | C23 H18 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EQOGIA&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* |