Published April 29, 2026
| Version v1.0
Dataset
Open
KEFLEM01
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEFLEM01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(18.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc5g6f7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.608 |
| E(S2) SA-CASSCF / eV | 5.905 |
| E(T1) SA-CASSCF / eV | 3.851 |
| E(T2) SA-CASSCF / eV | 4.808 |
| f(S1) SA-CASSCF | 0.027147931 |
| f(S2) SA-CASSCF | 0.861451162 |
| E(S1) SC-NEVPT2 / eV | 3.969 |
| E(S2) SC-NEVPT2 / eV | 4.684 |
| E(T1) SC-NEVPT2 / eV | 3.426 |
| E(T2) SC-NEVPT2 / eV | 4.317 |
| f(S1) SC-NEVPT2 | 0.022676813 |
| f(S2) SC-NEVPT2 | 0.579032898 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEFLEM01 |
| SMILES | Nc1ccc(cc1)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2 |
| Molecular Formula | C12 H10 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEFLEM01&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* |