Published April 29, 2026
| Version v1.0
Dataset
Open
DAWMIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAWMIA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7TC00362E (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.432 |
| E(S2) SA-CASSCF / eV | 4.662 |
| E(T1) SA-CASSCF / eV | 3.294 |
| E(T2) SA-CASSCF / eV | 3.359 |
| f(S1) SA-CASSCF | 3.42e-05 |
| f(S2) SA-CASSCF | 1.134232827 |
| E(S1) SC-NEVPT2 / eV | 3.456 |
| E(S2) SC-NEVPT2 / eV | 3.586 |
| E(T1) SC-NEVPT2 / eV | 3.288 |
| E(T2) SC-NEVPT2 / eV | 3.489 |
| f(S1) SC-NEVPT2 | 3.58e-05 |
| f(S2) SC-NEVPT2 | 0.840906416 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAWMIA |
| SMILES | CCCCN1C(=CC(C=C1C)=C1C(=O)N(CC)C(=S)N(CC)C1=O)C |
| InChI | InChI=1S/C19H27N3O2S/c1-6-9-10-22-13(4)11-15(12-14(22)5)16-17(23)20(7-2)19(25)21(8-3)18(16)24/h11-12H,6-10H2,1-5H3 |
| Molecular Formula | C19 H27 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAWMIA&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* |