Published April 29, 2026
| Version v1.0
Dataset
Open
ATAPEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ATAPEQ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2003.09.100 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.268 |
| E(S2) SA-CASSCF / eV | 5.543 |
| E(T1) SA-CASSCF / eV | 3.455 |
| E(T2) SA-CASSCF / eV | 4.397 |
| f(S1) SA-CASSCF | 0.511255308 |
| f(S2) SA-CASSCF | 0.045095456 |
| E(S1) SC-NEVPT2 / eV | 3.747 |
| E(S2) SC-NEVPT2 / eV | 4.648 |
| E(T1) SC-NEVPT2 / eV | 3.1 |
| E(T2) SC-NEVPT2 / eV | 4.057 |
| f(S1) SC-NEVPT2 | 0.363639154 |
| f(S2) SC-NEVPT2 | 0.037808788 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ATAPEQ |
| SMILES | O=N(=O)c1ccc(cc1)C1=CSCCCS1 |
| InChI | InChI=1S/C11H11NO2S2/c13-12(14)10-4-2-9(3-5-10)11-8-15-6-1-7-16-11/h2-5,8H,1,6-7H2 |
| Molecular Formula | C11 H11 N1 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ATAPEQ&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* |