Published April 29, 2026
| Version v1.0
Dataset
Open
HONFIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of HONFIA. Full dataset available here: BenchmarkSet1500.csv.
Files
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(33.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b814615b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.637 |
| E(S2) SA-CASSCF / eV | 6.267 |
| E(T1) SA-CASSCF / eV | 3.75 |
| E(T2) SA-CASSCF / eV | 4.484 |
| f(S1) SA-CASSCF | 0.104081966 |
| f(S2) SA-CASSCF | 0.015487357 |
| E(S1) SC-NEVPT2 / eV | 3.86 |
| E(S2) SC-NEVPT2 / eV | 4.605 |
| E(T1) SC-NEVPT2 / eV | 3.735 |
| E(T2) SC-NEVPT2 / eV | 4.122 |
| f(S1) SC-NEVPT2 | 0.071277124 |
| f(S2) SC-NEVPT2 | 0.011380321 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HONFIA |
| SMILES | CN+ 1(C)C(c2ccccc2c2ccccc12)C- (C#N)C#N |
| InChI | InChI=1S/C18H15N3/c1-21(2)17-10-6-5-8-15(17)14-7-3-4-9-16(14)18(21)13(11-19)12-20/h3-10,18H,1-2H3 |
| Molecular Formula | C18 H15 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HONFIA&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* |