Published April 29, 2026
| Version v1.0
Dataset
Open
FIFCIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIFCIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(58.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.8b00886 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.245 |
| E(S2) SA-CASSCF / eV | 4.882 |
| E(T1) SA-CASSCF / eV | 3.094 |
| E(T2) SA-CASSCF / eV | 3.216 |
| f(S1) SA-CASSCF | 0.00115658 |
| f(S2) SA-CASSCF | 0.337005125 |
| E(S1) SC-NEVPT2 / eV | 3.348 |
| E(S2) SC-NEVPT2 / eV | 3.752 |
| E(T1) SC-NEVPT2 / eV | 3.226 |
| E(T2) SC-NEVPT2 / eV | 3.407 |
| f(S1) SC-NEVPT2 | 0.001193304 |
| f(S2) SC-NEVPT2 | 0.258988696 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIFCIJ |
| SMILES | S=C(NC1=C(NCc2ccccc2)SC(=N1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H19N3S2/c27-21(18-12-6-2-7-13-18)25-20-23(24-16-17-10-4-1-5-11-17)28-22(26-20)19-14-8-3-9-15-19/h1-15,24H,16H2,(H,25,27) |
| Molecular Formula | C23 H19 N3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIFCIJ&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* |