Published April 29, 2026
| Version v1.0
Dataset
Open
HIGZON
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIGZON. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.2007.222.7.376 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.176 |
| E(S2) SA-CASSCF / eV | 5.219 |
| E(T1) SA-CASSCF / eV | 2.518 |
| E(T2) SA-CASSCF / eV | 3.062 |
| f(S1) SA-CASSCF | 0.007980398 |
| f(S2) SA-CASSCF | 1.138567758 |
| E(S1) SC-NEVPT2 / eV | 3.011 |
| E(S2) SC-NEVPT2 / eV | 3.346 |
| E(T1) SC-NEVPT2 / eV | 2.429 |
| E(T2) SC-NEVPT2 / eV | 2.662 |
| f(S1) SC-NEVPT2 | 0.005753831 |
| f(S2) SC-NEVPT2 | 0.730027751 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIGZON |
| SMILES | CCN(CC)c1ccc(cc1)C=C1C=CC=C1 |
| InChI | InChI=1S/C16H19N/c1-3-17(4-2)16-11-9-15(10-12-16)13-14-7-5-6-8-14/h5-13H,3-4H2,1-2H3 |
| Molecular Formula | C16 H19 N1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIGZON&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* |