Published April 29, 2026
| Version v1.0
Dataset
Open
MEPYAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEPYAH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(23.4 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.748 |
| E(S2) SA-CASSCF / eV | 4.89 |
| E(T1) SA-CASSCF / eV | 3.195 |
| E(T2) SA-CASSCF / eV | 3.772 |
| f(S1) SA-CASSCF | 0.001773553 |
| f(S2) SA-CASSCF | 0.568098415 |
| E(S1) SC-NEVPT2 / eV | 3.225 |
| E(S2) SC-NEVPT2 / eV | 3.869 |
| E(T1) SC-NEVPT2 / eV | 2.941 |
| E(T2) SC-NEVPT2 / eV | 3.295 |
| f(S1) SC-NEVPT2 | 0.001445398 |
| f(S2) SC-NEVPT2 | 0.37473606 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEPYAH |
| SMILES | Clc1ccc(cc1)N=NNc1ccccc1N(=O)=O |
| InChI | InChI=1S/C12H9ClN4O2/c13-9-5-7-10(8-6-9)14-16-15-11-3-1-2-4-12(11)17(18)19/h1-8H,(H,14,15) |
| Molecular Formula | C12 H9 Cl1 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEPYAH&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* |