Published April 29, 2026
| Version v1.0
Dataset
Open
HOZQEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of HOZQEU. Full dataset available here: BenchmarkSet1500.csv.
Files
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(34.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg5009363 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.066 |
| E(S2) SA-CASSCF / eV | 5.629 |
| E(T1) SA-CASSCF / eV | 2.421 |
| E(T2) SA-CASSCF / eV | 3.822 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 2.425720339 |
| E(S1) SC-NEVPT2 / eV | 3.536 |
| E(S2) SC-NEVPT2 / eV | 4.707 |
| E(T1) SC-NEVPT2 / eV | 2.351 |
| E(T2) SC-NEVPT2 / eV | 3.729 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 1.523941178 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HOZQEU |
| SMILES | N#Cc1cccc(C=CC=CC=Cc2cccc(c2)C#N)c1 |
| InChI | InChI=1S/C20H14N2/c21-15-19-11-5-9-17(13-19)7-3-1-2-4-8-18-10-6-12-20(14-18)16-22/h1-14H |
| Molecular Formula | C20 H14 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HOZQEU&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* |