Published April 29, 2026
| Version v1.0
Dataset
Open
ENUCEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of ENUCEW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/hlca.200900132 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.027 |
| E(S2) SA-CASSCF / eV | 6.27 |
| E(T1) SA-CASSCF / eV | 3.329 |
| E(T2) SA-CASSCF / eV | 4.241 |
| f(S1) SA-CASSCF | 1.421829116 |
| f(S2) SA-CASSCF | 1.305725444 |
| E(S1) SC-NEVPT2 / eV | 3.45 |
| E(S2) SC-NEVPT2 / eV | 4.488 |
| E(T1) SC-NEVPT2 / eV | 2.667 |
| E(T2) SC-NEVPT2 / eV | 3.856 |
| f(S1) SC-NEVPT2 | 0.97590718 |
| f(S2) SC-NEVPT2 | 0.934523069 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ENUCEW |
| SMILES | O=N(=O)c1ccc(cc1)C=NNc1cc(nc(c1)c1ccccn1)c1ccccn1 |
| InChI | InChI=1S/C22H16N6O2/c29-28(30)18-9-7-16(8-10-18)15-25-27-17-13-21(19-5-1-3-11-23-19)26-22(14-17)20-6-2-4-12-24-20/h1-15H,(H,26,27) |
| Molecular Formula | C22 H16 N6 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ENUCEW&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* |