Published April 29, 2026
| Version v1.0
Dataset
Open
FAZWAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAZWAF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-004-7651-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.913 |
| E(S2) SA-CASSCF / eV | 4.795 |
| E(T1) SA-CASSCF / eV | 3.475 |
| E(T2) SA-CASSCF / eV | 4.091 |
| f(S1) SA-CASSCF | 0.014593471 |
| f(S2) SA-CASSCF | 0.001334177 |
| E(S1) SC-NEVPT2 / eV | 3.594 |
| E(S2) SC-NEVPT2 / eV | 4.495 |
| E(T1) SC-NEVPT2 / eV | 3.254 |
| E(T2) SC-NEVPT2 / eV | 3.887 |
| f(S1) SC-NEVPT2 | 0.013405373 |
| f(S2) SC-NEVPT2 | 0.001250888 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAZWAF |
| SMILES | Nc1ccccc1N1C(=O)C(=C(Cl)C1=O)Cl |
| InChI | InChI=1S/C10H6Cl2N2O2/c11-7-8(12)10(16)14(9(7)15)6-4-2-1-3-5(6)13/h1-4H,13H2 |
| Molecular Formula | C10 H6 Cl2 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAZWAF&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* |