Published April 29, 2026
| Version v1.0
Dataset
Open
AGIMEK
Description
Excited state energies, ORCA output file and optimised ground state geometry of AGIMEK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2013.07.034 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.534 |
| E(S2) SA-CASSCF / eV | 7.138 |
| E(T1) SA-CASSCF / eV | 4.346 |
| E(T2) SA-CASSCF / eV | 4.871 |
| f(S1) SA-CASSCF | 0.025435292 |
| f(S2) SA-CASSCF | 0.159384128 |
| E(S1) SC-NEVPT2 / eV | 5.04 |
| E(S2) SC-NEVPT2 / eV | 5.968 |
| E(T1) SC-NEVPT2 / eV | 4.215 |
| E(T2) SC-NEVPT2 / eV | 4.59 |
| f(S1) SC-NEVPT2 | 0.023164727 |
| f(S2) SC-NEVPT2 | 0.133257219 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AGIMEK |
| SMILES | O=C(O- )C(CC1=CNH+ =CN1)N1Cc2ccccc2C1=O |
| InChI | InChI=1S/C14H13N3O3/c18-13-11-4-2-1-3-9(11)7-17(13)12(14(19)20)5-10-6-15-8-16-10/h1-4,6,8,12H,5,7H2,(H,15,16)(H,19,20) |
| Molecular Formula | C14 H13 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AGIMEK&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* |