Published April 29, 2026
| Version v1.0
Dataset
Open
CECPAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of CECPAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2012.07.109 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.691 |
| E(S2) SA-CASSCF / eV | 3.77 |
| E(T1) SA-CASSCF / eV | 1.961 |
| E(T2) SA-CASSCF / eV | 2.73 |
| f(S1) SA-CASSCF | 0.018239916 |
| f(S2) SA-CASSCF | 0.009590202 |
| E(S1) SC-NEVPT2 / eV | 3.02 |
| E(S2) SC-NEVPT2 / eV | 3.483 |
| E(T1) SC-NEVPT2 / eV | 1.982 |
| E(T2) SC-NEVPT2 / eV | 2.419 |
| f(S1) SC-NEVPT2 | 0.014926169 |
| f(S2) SC-NEVPT2 | 0.008859806 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CECPAD |
| SMILES | N#CC(C#N)=C1C#CC=CC#CC(C#Cc2ccccc2C#C1)=C(C#N)C#N |
| InChI | InChI=1S/C24H6N4/c25-15-23(16-26)21-7-3-1-2-4-8-22(24(17-27)18-28)14-12-20-10-6-5-9-19(20)11-13-21/h1-2,5-6,9-10H |
| Molecular Formula | C24 H6 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CECPAD&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* |