Published April 29, 2026
| Version v1.0
Dataset
Open
UVIBAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of UVIBAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(64.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm102165r (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.271 |
| E(S2) SA-CASSCF / eV | 4.943 |
| E(T1) SA-CASSCF / eV | 2.394 |
| E(T2) SA-CASSCF / eV | 3.749 |
| f(S1) SA-CASSCF | 1.59380092 |
| f(S2) SA-CASSCF | 0.361213039 |
| E(S1) SC-NEVPT2 / eV | 2.928 |
| E(S2) SC-NEVPT2 / eV | 4.156 |
| E(T1) SC-NEVPT2 / eV | 2.077 |
| E(T2) SC-NEVPT2 / eV | 3.537 |
| f(S1) SC-NEVPT2 | 1.092758221 |
| f(S2) SC-NEVPT2 | 0.303655618 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UVIBAD |
| SMILES | CCN(CCCl)c1ccc(C=CC2=CC(CC(C)(C)C2)=C(C#N)C#N)cc1 |
| InChI | InChI=1S/C23H26ClN3/c1-4-27(12-11-24)22-9-7-18(8-10-22)5-6-19-13-20(21(16-25)17-26)15-23(2,3)14-19/h5-10,13H,4,11-12,14-15H2,1-3H3 |
| Molecular Formula | C23 H26 Cl1 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UVIBAD&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* |