Published April 29, 2026
| Version v1.0
Dataset
Open
DACDES
Description
Excited state energies, ORCA output file and optimised ground state geometry of DACDES. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo1025833 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.132 |
| E(S2) SA-CASSCF / eV | 4.023 |
| E(T1) SA-CASSCF / eV | 3.099 |
| E(T2) SA-CASSCF / eV | 3.891 |
| f(S1) SA-CASSCF | 0.001181703 |
| f(S2) SA-CASSCF | 0.004841169 |
| E(S1) SC-NEVPT2 / eV | 4.197 |
| E(S2) SC-NEVPT2 / eV | 4.925 |
| E(T1) SC-NEVPT2 / eV | 3.459 |
| E(T2) SC-NEVPT2 / eV | 4.167 |
| f(S1) SC-NEVPT2 | 0.001583701 |
| f(S2) SC-NEVPT2 | 0.005927135 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DACDES |
| SMILES | OC(C1NH2+ C(c2ccc(Br)cc2)C2=C(C1c1ccccc1)c1ccccc1N- 2)c1ccccc1 |
| InChI | InChI=1S/C30H24BrN2O/c31-22-17-15-20(16-18-22)27-28-26(23-13-7-8-14-24(23)32-28)25(19-9-3-1-4-10-19)29(33-27)30(34)21-11-5-2-6-12-21/h1-18,25,27,29-30,33-34H/q-1/p+1 |
| Molecular Formula | C30 H25 Br1 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DACDES&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* |