Published April 29, 2026
| Version v1.0
Dataset
Open
CAMZIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of CAMZIC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3390/molecules201119724 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.35 |
| E(S2) SA-CASSCF / eV | 5.026 |
| E(T1) SA-CASSCF / eV | 2.543 |
| E(T2) SA-CASSCF / eV | 4.379 |
| f(S1) SA-CASSCF | 1.315910331 |
| f(S2) SA-CASSCF | 0.544189996 |
| E(S1) SC-NEVPT2 / eV | 2.944 |
| E(S2) SC-NEVPT2 / eV | 3.505 |
| E(T1) SC-NEVPT2 / eV | 1.944 |
| E(T2) SC-NEVPT2 / eV | 3.419 |
| f(S1) SC-NEVPT2 | 0.890397742 |
| f(S2) SC-NEVPT2 | 0.379550844 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CAMZIC |
| SMILES | CN(C)c1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(cc1)N(C)C |
| InChI | InChI=1S/C23H24N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16H,1-4H3 |
| Molecular Formula | C23 H24 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CAMZIC&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* |