Published April 29, 2026
| Version v1.0
Dataset
Open
ATUQAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ATUQAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cjoc.201500341 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.039 |
| E(S2) SA-CASSCF / eV | 5.321 |
| E(T1) SA-CASSCF / eV | 2.846 |
| E(T2) SA-CASSCF / eV | 3.927 |
| f(S1) SA-CASSCF | 0.580980461 |
| f(S2) SA-CASSCF | 0.133954044 |
| E(S1) SC-NEVPT2 / eV | 3.954 |
| E(S2) SC-NEVPT2 / eV | 4.632 |
| E(T1) SC-NEVPT2 / eV | 2.81 |
| E(T2) SC-NEVPT2 / eV | 3.778 |
| f(S1) SC-NEVPT2 | 0.45590112 |
| f(S2) SC-NEVPT2 | 0.1166149 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ATUQAJ |
| SMILES | COc1ccccc1C=CC1=NC2=C(S1)C(=O)CCC2 |
| InChI | InChI=1S/C16H15NO2S/c1-19-14-8-3-2-5-11(14)9-10-15-17-12-6-4-7-13(18)16(12)20-15/h2-3,5,8-10H,4,6-7H2,1H3 |
| Molecular Formula | C16 H15 N1 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ATUQAJ&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* |