Published April 29, 2026
| Version v1.0
Dataset
Open
ZATNIR
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZATNIR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-1995-5027 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.817 |
| E(S2) SA-CASSCF / eV | 7.872 |
| E(T1) SA-CASSCF / eV | 3.726 |
| E(T2) SA-CASSCF / eV | 4.833 |
| f(S1) SA-CASSCF | 0.000930293 |
| f(S2) SA-CASSCF | 0.011328144 |
| E(S1) SC-NEVPT2 / eV | 5.254 |
| E(S2) SC-NEVPT2 / eV | 7.677 |
| E(T1) SC-NEVPT2 / eV | 4.347 |
| E(T2) SC-NEVPT2 / eV | 4.94 |
| f(S1) SC-NEVPT2 | 0.001014635 |
| f(S2) SC-NEVPT2 | 0.011047176 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZATNIR |
| SMILES | ON+ 1(CCCC1C(=O)O- )Cc1ccccc1 |
| InChI | InChI=1S/C12H15NO3/c14-12(15)11-7-4-8-13(11,16)9-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2 |
| Molecular Formula | C12 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZATNIR&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* |