Published April 29, 2026
| Version v1.0
Dataset
Open
DUMMAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of DUMMAA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(41.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809054683 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.049 |
| E(S2) SA-CASSCF / eV | 5.983 |
| E(T1) SA-CASSCF / eV | 2.968 |
| E(T2) SA-CASSCF / eV | 4.544 |
| f(S1) SA-CASSCF | 1.004244339 |
| f(S2) SA-CASSCF | 0.562192588 |
| E(S1) SC-NEVPT2 / eV | 3.647 |
| E(S2) SC-NEVPT2 / eV | 4.727 |
| E(T1) SC-NEVPT2 / eV | 2.722 |
| E(T2) SC-NEVPT2 / eV | 4.151 |
| f(S1) SC-NEVPT2 | 0.72552622 |
| f(S2) SC-NEVPT2 | 0.444220498 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DUMMAA |
| SMILES | CCN(CC)c1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 |
| InChI | InChI=1S/C19H20ClNO/c1-3-21(4-2)18-12-5-15(6-13-18)7-14-19(22)16-8-10-17(20)11-9-16/h5-14H,3-4H2,1-2H3 |
| Molecular Formula | C19 H20 Cl1 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DUMMAA&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* |