Published April 29, 2026
| Version v1.0
Dataset
Open
NUGPEL
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUGPEL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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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 | 3.975 |
| E(S2) SA-CASSCF / eV | 4.52 |
| E(T1) SA-CASSCF / eV | 2.271 |
| E(T2) SA-CASSCF / eV | 3.126 |
| f(S1) SA-CASSCF | 1.965642385 |
| f(S2) SA-CASSCF | 0.62115067 |
| E(S1) SC-NEVPT2 / eV | 2.405 |
| E(S2) SC-NEVPT2 / eV | 3.653 |
| E(T1) SC-NEVPT2 / eV | 1.949 |
| E(T2) SC-NEVPT2 / eV | 2.865 |
| f(S1) SC-NEVPT2 | 1.189030555 |
| f(S2) SC-NEVPT2 | 0.502045454 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUGPEL |
| SMILES | CCN(CCO)c1ccc(C=Cc2ccc(cc2)C=CC2=C(C#N)C(OC2(C)C)=C(C#N)C#N)cc1 |
| InChI | InChI=1S/C30H28N4O2/c1-4-34(17-18-35)26-14-11-24(12-15-26)10-7-22-5-8-23(9-6-22)13-16-28-27(21-33)29(25(19-31)20-32)36-30(28,2)3/h5-16,35H,4,17-18H2,1-3H3 |
| Molecular Formula | C30 H28 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUGPEL&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* |