Published April 29, 2026
| Version v1.0
Dataset
Open
FICNIQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FICNIQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1186/1752-153X-7-82 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.834 |
| E(S2) SA-CASSCF / eV | 6.176 |
| E(T1) SA-CASSCF / eV | 3.114 |
| E(T2) SA-CASSCF / eV | 4.347 |
| f(S1) SA-CASSCF | 0.059349897 |
| f(S2) SA-CASSCF | 1.18674419 |
| E(S1) SC-NEVPT2 / eV | 4.058 |
| E(S2) SC-NEVPT2 / eV | 5.484 |
| E(T1) SC-NEVPT2 / eV | 2.944 |
| E(T2) SC-NEVPT2 / eV | 4.399 |
| f(S1) SC-NEVPT2 | 0.055789516 |
| f(S2) SC-NEVPT2 | 0.779723346 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FICNIQ |
| SMILES | O=C1N=C2SC(=Cc3ccccc3)C(=O)N2c2ccccc12 |
| InChI | InChI=1S/C17H10N2O2S/c20-15-12-8-4-5-9-13(12)19-16(21)14(22-17(19)18-15)10-11-6-2-1-3-7-11/h1-10H |
| Molecular Formula | C17 H10 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FICNIQ&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* |