Published April 29, 2026
| Version v1.0
Dataset
Open
FABLEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of FABLEC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc1kjq82 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.022 |
| E(S2) SA-CASSCF / eV | 6.119 |
| E(T1) SA-CASSCF / eV | 2.877 |
| E(T2) SA-CASSCF / eV | 3.113 |
| f(S1) SA-CASSCF | 8.46e-06 |
| f(S2) SA-CASSCF | 0.64461399 |
| E(S1) SC-NEVPT2 / eV | 3.138 |
| E(S2) SC-NEVPT2 / eV | 4.47 |
| E(T1) SC-NEVPT2 / eV | 3.015 |
| E(T2) SC-NEVPT2 / eV | 3.35 |
| f(S1) SC-NEVPT2 | 8.78e-06 |
| f(S2) SC-NEVPT2 | 0.470915471 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FABLEC |
| SMILES | COc1cc(Cl)nc(NC(=S)NC(=O)c2ccccc2Cl)n1 |
| InChI | InChI=1S/C13H10Cl2N4O2S/c1-21-10-6-9(15)16-12(17-10)19-13(22)18-11(20)7-4-2-3-5-8(7)14/h2-6H,1H3,(H2,16,17,18,19,20,22) |
| Molecular Formula | C13 H10 Cl2 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FABLEC&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* |