Published April 29, 2026
| Version v1.0
Dataset
Open
FETNOI
Description
Excited state energies, ORCA output file and optimised ground state geometry of FETNOI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804033768 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.225 |
| E(S2) SA-CASSCF / eV | 4.636 |
| E(T1) SA-CASSCF / eV | 2.854 |
| E(T2) SA-CASSCF / eV | 3.117 |
| f(S1) SA-CASSCF | 0.002221216 |
| f(S2) SA-CASSCF | 0.236763679 |
| E(S1) SC-NEVPT2 / eV | 3.31 |
| E(S2) SC-NEVPT2 / eV | 3.966 |
| E(T1) SC-NEVPT2 / eV | 3.101 |
| E(T2) SC-NEVPT2 / eV | 3.252 |
| f(S1) SC-NEVPT2 | 0.002279529 |
| f(S2) SC-NEVPT2 | 0.202545252 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FETNOI |
| SMILES | OC(c1ccccc1)=C(N1N=Nc2ccccc12)C(=S)Nc1ccccc1 |
| InChI | InChI=1S/C21H16N4OS/c26-20(15-9-3-1-4-10-15)19(21(27)22-16-11-5-2-6-12-16)25-18-14-8-7-13-17(18)23-24-25/h1-14,26H,(H,22,27) |
| Molecular Formula | C21 H16 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FETNOI&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* |