Published April 29, 2026
| Version v1.0
Dataset
Open
FEKYEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEKYEC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.cdc.2017.11.001 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.39 |
| E(S2) SA-CASSCF / eV | 5.517 |
| E(T1) SA-CASSCF / eV | 3.097 |
| E(T2) SA-CASSCF / eV | 4.053 |
| f(S1) SA-CASSCF | 0.329774423 |
| f(S2) SA-CASSCF | 0.472837166 |
| E(S1) SC-NEVPT2 / eV | 4.062 |
| E(S2) SC-NEVPT2 / eV | 4.271 |
| E(T1) SC-NEVPT2 / eV | 2.911 |
| E(T2) SC-NEVPT2 / eV | 3.935 |
| f(S1) SC-NEVPT2 | 0.248517142 |
| f(S2) SC-NEVPT2 | 0.366031088 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEKYEC |
| SMILES | NC(=S)NN=Cc1c(O)ccc2ccccc12 |
| InChI | InChI=1S/C12H11N3OS/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17) |
| Molecular Formula | C12 H11 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEKYEC&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* |