Published April 29, 2026
| Version v1.0
Dataset
Open
MEMQIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEMQIH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.7b02460 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.447 |
| E(S2) SA-CASSCF / eV | 5.899 |
| E(T1) SA-CASSCF / eV | 3.982 |
| E(T2) SA-CASSCF / eV | 4.007 |
| f(S1) SA-CASSCF | 1.93e-05 |
| f(S2) SA-CASSCF | 0.618248746 |
| E(S1) SC-NEVPT2 / eV | 3.569 |
| E(S2) SC-NEVPT2 / eV | 4.262 |
| E(T1) SC-NEVPT2 / eV | 3.268 |
| E(T2) SC-NEVPT2 / eV | 3.282 |
| f(S1) SC-NEVPT2 | 1.55e-05 |
| f(S2) SC-NEVPT2 | 0.446717147 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEMQIH |
| SMILES | CC(=NNc1ccccn1)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C13H12N4O2/c1-10(15-16-13-4-2-3-9-14-13)11-5-7-12(8-6-11)17(18)19/h2-9H,1H3,(H,14,16) |
| Molecular Formula | C13 H12 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEMQIH&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* |