Published April 29, 2026
| Version v1.0
Dataset
Open
FENYIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of FENYIG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p19870000885 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.381 |
| E(S2) SA-CASSCF / eV | 3.993 |
| E(T1) SA-CASSCF / eV | 2.115 |
| E(T2) SA-CASSCF / eV | 3.693 |
| f(S1) SA-CASSCF | 3.56e-05 |
| f(S2) SA-CASSCF | 9.12e-05 |
| E(S1) SC-NEVPT2 / eV | 3.745 |
| E(S2) SC-NEVPT2 / eV | 4.102 |
| E(T1) SC-NEVPT2 / eV | 3.534 |
| E(T2) SC-NEVPT2 / eV | 3.817 |
| f(S1) SC-NEVPT2 | 5.6e-05 |
| f(S2) SC-NEVPT2 | 9.37e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FENYIG |
| SMILES | CC(C)(C)OC(=O)C1CCCN2N1C(=O)C(=N+ =N- )C2=O |
| InChI | InChI=1S/C12H16N4O4/c1-12(2,3)20-11(19)7-5-4-6-15-9(17)8(14-13)10(18)16(7)15/h7H,4-6H2,1-3H3 |
| Molecular Formula | C12 H16 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FENYIG&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* |