Published April 29, 2026
| Version v1.0
Dataset
Open
DIXCAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIXCAP. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccqzl3c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.751 |
| E(S2) SA-CASSCF / eV | 5.274 |
| E(T1) SA-CASSCF / eV | 3.16 |
| E(T2) SA-CASSCF / eV | 3.93 |
| f(S1) SA-CASSCF | 1.188087902 |
| f(S2) SA-CASSCF | 0.136258083 |
| E(S1) SC-NEVPT2 / eV | 3.755 |
| E(S2) SC-NEVPT2 / eV | 4.125 |
| E(T1) SC-NEVPT2 / eV | 2.816 |
| E(T2) SC-NEVPT2 / eV | 3.698 |
| f(S1) SC-NEVPT2 | 0.93915945 |
| f(S2) SC-NEVPT2 | 0.106582504 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIXCAP |
| SMILES | CC(=O)C(=NNc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)Nc1ccccc1 |
| InChI | InChI=1S/C23H18ClN3O3/c1-15(28)21(23(30)25-18-10-6-3-7-11-18)27-26-20-13-12-17(24)14-19(20)22(29)16-8-4-2-5-9-16/h2-14,26H,1H3,(H,25,30) |
| Molecular Formula | C23 H18 Cl1 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIXCAP&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* |