Published April 29, 2026
| Version v1.0
Dataset
Open
ACERIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of ACERIK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804024572 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.675 |
| E(S2) SA-CASSCF / eV | 5.329 |
| E(T1) SA-CASSCF / eV | 3.485 |
| E(T2) SA-CASSCF / eV | 4.24 |
| f(S1) SA-CASSCF | 1.355641721 |
| f(S2) SA-CASSCF | 0.346313204 |
| E(S1) SC-NEVPT2 / eV | 3.512 |
| E(S2) SC-NEVPT2 / eV | 4.293 |
| E(T1) SC-NEVPT2 / eV | 2.825 |
| E(T2) SC-NEVPT2 / eV | 3.775 |
| f(S1) SC-NEVPT2 | 1.018577153 |
| f(S2) SC-NEVPT2 | 0.278975193 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ACERIK |
| SMILES | O=N(=O)c1ccc(NN=Cc2ccccc2N(=O)=O)cc1 |
| InChI | InChI=1S/C13H10N4O4/c18-16(19)12-7-5-11(6-8-12)15-14-9-10-3-1-2-4-13(10)17(20)21/h1-9,15H |
| Molecular Formula | C13 H10 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ACERIK&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* |