Published April 29, 2026
| Version v1.0
Dataset
Open
NUGNUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUGNUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b811833g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.21 |
| E(S2) SA-CASSCF / eV | 4.678 |
| E(T1) SA-CASSCF / eV | 2.328 |
| E(T2) SA-CASSCF / eV | 3.55 |
| f(S1) SA-CASSCF | 1.760235341 |
| f(S2) SA-CASSCF | 0.014083988 |
| E(S1) SC-NEVPT2 / eV | 2.779 |
| E(S2) SC-NEVPT2 / eV | 4.051 |
| E(T1) SC-NEVPT2 / eV | 2.138 |
| E(T2) SC-NEVPT2 / eV | 3.259 |
| f(S1) SC-NEVPT2 | 1.161937105 |
| f(S2) SC-NEVPT2 | 0.012198402 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUGNUZ |
| SMILES | CCN(CCO)c1ccc(cc1)C=CC1=C(C#N)C(OC1(C)C)=C(C#N)C#N |
| InChI | InChI=1S/C22H22N4O2/c1-4-26(11-12-27)18-8-5-16(6-9-18)7-10-20-19(15-25)21(17(13-23)14-24)28-22(20,2)3/h5-10,27H,4,11-12H2,1-3H3 |
| Molecular Formula | C22 H22 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUGNUZ&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* |