Published April 29, 2026
| Version v1.0
Dataset
Open
EQENAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of EQENAR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3390/cryst2031092 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.362 |
| E(S2) SA-CASSCF / eV | 6.399 |
| E(T1) SA-CASSCF / eV | 3.385 |
| E(T2) SA-CASSCF / eV | 3.727 |
| f(S1) SA-CASSCF | 0.002315247 |
| f(S2) SA-CASSCF | 0.000737221 |
| E(S1) SC-NEVPT2 / eV | 2.512 |
| E(S2) SC-NEVPT2 / eV | 3.197 |
| E(T1) SC-NEVPT2 / eV | 2.357 |
| E(T2) SC-NEVPT2 / eV | 3.194 |
| f(S1) SC-NEVPT2 | 0.001333094 |
| f(S2) SC-NEVPT2 | 0.000368316 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EQENAR |
| SMILES | CSC1=C(SC)Se C(Se 1)=C1Se C2=C(SC(S2)=C2C=COC=C2)Se 1 |
| InChI | InChI=1S/C14H10OS4Se4/c1-16-9-10(17-2)21-13(20-9)14-22-11-12(23-14)19-8(18-11)7-3-5-15-6-4-7/h3-6H,1-2H3 |
| Molecular Formula | C14 H10 O1 S4 Se4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EQENAR&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* |