Published April 29, 2026
| Version v1.0
Dataset
Open
CARYUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of CARYUR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201200111 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.759 |
| E(S2) SA-CASSCF / eV | 4.55 |
| E(T1) SA-CASSCF / eV | 1.857 |
| E(T2) SA-CASSCF / eV | 3.595 |
| f(S1) SA-CASSCF | 0.734278758 |
| f(S2) SA-CASSCF | 0.317469581 |
| E(S1) SC-NEVPT2 / eV | 2.32 |
| E(S2) SC-NEVPT2 / eV | 3.748 |
| E(T1) SC-NEVPT2 / eV | 1.707 |
| E(T2) SC-NEVPT2 / eV | 3.2 |
| f(S1) SC-NEVPT2 | 0.45310171 |
| f(S2) SC-NEVPT2 | 0.26151765 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CARYUR |
| SMILES | CCN(CC)c1ccc(cc1)C(=CC(C#N)=C(C#N)C#N)C#N |
| InChI | InChI=1S/C18H15N5/c1-3-23(4-2)18-7-5-14(6-8-18)15(10-19)9-16(11-20)17(12-21)13-22/h5-9H,3-4H2,1-2H3 |
| Molecular Formula | C18 H15 N5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CARYUR&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* |