Published April 29, 2026
| Version v1.0
Dataset
Open
WODKIK01
Description
Excited state energies, ORCA output file and optimised ground state geometry of WODKIK01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(53.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp711300w (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.437 |
| E(S2) SA-CASSCF / eV | 4.686 |
| E(T1) SA-CASSCF / eV | 2.199 |
| E(T2) SA-CASSCF / eV | 3.664 |
| f(S1) SA-CASSCF | 1.226787171 |
| f(S2) SA-CASSCF | 0.415725187 |
| E(S1) SC-NEVPT2 / eV | 3.075 |
| E(S2) SC-NEVPT2 / eV | 4.094 |
| E(T1) SC-NEVPT2 / eV | 2.08 |
| E(T2) SC-NEVPT2 / eV | 3.634 |
| f(S1) SC-NEVPT2 | 0.85032506 |
| f(S2) SC-NEVPT2 | 0.363170008 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WODKIK01 |
| SMILES | CC1CC(=CC(C1)=C(C#N)C#N)C=Cc1ccc(cc1)N1CCCC1 |
| InChI | InChI=1S/C22H23N3/c1-17-12-19(14-20(13-17)21(15-23)16-24)5-4-18-6-8-22(9-7-18)25-10-2-3-11-25/h4-9,14,17H,2-3,10-13H2,1H3 |
| Molecular Formula | C22 H23 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WODKIK01&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* |