Published April 29, 2026
| Version v1.0
Dataset
Open
BIZZUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIZZUG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808014700 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.153 |
| E(S2) SA-CASSCF / eV | 5.745 |
| E(T1) SA-CASSCF / eV | 3.142 |
| E(T2) SA-CASSCF / eV | 3.558 |
| f(S1) SA-CASSCF | 1.194053439 |
| f(S2) SA-CASSCF | 0.066663416 |
| E(S1) SC-NEVPT2 / eV | 3.721 |
| E(S2) SC-NEVPT2 / eV | 5.208 |
| E(T1) SC-NEVPT2 / eV | 2.865 |
| E(T2) SC-NEVPT2 / eV | 3.786 |
| f(S1) SC-NEVPT2 | 0.862192831 |
| f(S2) SC-NEVPT2 | 0.060433361 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIZZUG |
| SMILES | CN(C)c1ccc(C=CC(=O)C2=CC=CN2)cc1 |
| InChI | InChI=1S/C15H16N2O/c1-17(2)13-8-5-12(6-9-13)7-10-15(18)14-4-3-11-16-14/h3-11,16H,1-2H3 |
| Molecular Formula | C15 H16 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIZZUG&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* |