Published April 29, 2026
| Version v1.0
Dataset
Open
KUGCIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUGCIY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF00958576 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.73 |
| E(S2) SA-CASSCF / eV | 4.466 |
| E(T1) SA-CASSCF / eV | 1.79 |
| E(T2) SA-CASSCF / eV | 4.056 |
| f(S1) SA-CASSCF | 1.185612105 |
| f(S2) SA-CASSCF | 0.009633763 |
| E(S1) SC-NEVPT2 / eV | 2.39 |
| E(S2) SC-NEVPT2 / eV | 4.182 |
| E(T1) SC-NEVPT2 / eV | 1.715 |
| E(T2) SC-NEVPT2 / eV | 3.82 |
| f(S1) SC-NEVPT2 | 0.759643007 |
| f(S2) SC-NEVPT2 | 0.009019742 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUGCIY |
| SMILES | CN1C=CC(=CC(C#N)=C(C#N)C#N)c2ccccc12 |
| InChI | InChI=1S/C16H10N4/c1-20-7-6-12(15-4-2-3-5-16(15)20)8-13(9-17)14(10-18)11-19/h2-8H,1H3 |
| Molecular Formula | C16 H10 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUGCIY&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* |