Published April 29, 2026
| Version v1.0
Dataset
Open
ADAYIQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ADAYIQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.2897 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.313 |
| E(S2) SA-CASSCF / eV | 5.125 |
| E(T1) SA-CASSCF / eV | 2.879 |
| E(T2) SA-CASSCF / eV | 3.129 |
| f(S1) SA-CASSCF | 5.5e-05 |
| f(S2) SA-CASSCF | 1.317141735 |
| E(S1) SC-NEVPT2 / eV | 3.13 |
| E(S2) SC-NEVPT2 / eV | 3.233 |
| E(T1) SC-NEVPT2 / eV | 2.606 |
| E(T2) SC-NEVPT2 / eV | 3.096 |
| f(S1) SC-NEVPT2 | 5.37e-05 |
| f(S2) SC-NEVPT2 | 0.804235022 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ADAYIQ |
| SMILES | CCN(CC)c1ccc(cc1)C=C1SC(=S)N(CCC(O)=O)C1=O |
| InChI | InChI=1S/C17H20N2O3S2/c1-3-18(4-2)13-7-5-12(6-8-13)11-14-16(22)19(17(23)24-14)10-9-15(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21) |
| Molecular Formula | C17 H20 N2 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ADAYIQ&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* |