Published April 29, 2026
| Version v1.0
Dataset
Open
AHENAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of AHENAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536802018640 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.094 |
| E(S2) SA-CASSCF / eV | 4.493 |
| E(T1) SA-CASSCF / eV | 3.244 |
| E(T2) SA-CASSCF / eV | 3.892 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.708942481 |
| E(S1) SC-NEVPT2 / eV | 2.07 |
| E(S2) SC-NEVPT2 / eV | 3.398 |
| E(T1) SC-NEVPT2 / eV | 1.919 |
| E(T2) SC-NEVPT2 / eV | 2.732 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.536149211 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AHENAC |
| SMILES | CN(C)c1ccn+ (cc1)C1=C(O- )C(=O)C1=O |
| InChI | InChI=1S/C11H10N2O3/c1-12(2)7-3-5-13(6-4-7)8-9(14)11(16)10(8)15/h3-6H,1-2H3 |
| Molecular Formula | C11 H10 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AHENAC&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* |