Published April 29, 2026
| Version v1.0
Dataset
Open
DAWJIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAWJIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201700070 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.834 |
| E(S2) SA-CASSCF / eV | 4.584 |
| E(T1) SA-CASSCF / eV | 2.147 |
| E(T2) SA-CASSCF / eV | 3.713 |
| f(S1) SA-CASSCF | 1.30645601 |
| f(S2) SA-CASSCF | 0.001998333 |
| E(S1) SC-NEVPT2 / eV | 2.791 |
| E(S2) SC-NEVPT2 / eV | 4.311 |
| E(T1) SC-NEVPT2 / eV | 2.09 |
| E(T2) SC-NEVPT2 / eV | 3.597 |
| f(S1) SC-NEVPT2 | 0.951078234 |
| f(S2) SC-NEVPT2 | 0.001879321 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAWJIX |
| SMILES | CC1(C)OC(=O)C(=CC=CC2=CC=C(S2)N2CCCCC2)C(=O)O1 |
| InChI | InChI=1S/C18H21NO4S/c1-18(2)22-16(20)14(17(21)23-18)8-6-7-13-9-10-15(24-13)19-11-4-3-5-12-19/h6-10H,3-5,11-12H2,1-2H3 |
| Molecular Formula | C18 H21 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAWJIX&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* |