Published April 29, 2026
| Version v1.0
Dataset
Open
FOBZIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOBZIF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jm00391a013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.684 |
| E(S2) SA-CASSCF / eV | 6.741 |
| E(T1) SA-CASSCF / eV | 3.279 |
| E(T2) SA-CASSCF / eV | 4.447 |
| f(S1) SA-CASSCF | 0.451187047 |
| f(S2) SA-CASSCF | 0.014973209 |
| E(S1) SC-NEVPT2 / eV | 4.003 |
| E(S2) SC-NEVPT2 / eV | 4.305 |
| E(T1) SC-NEVPT2 / eV | 3.336 |
| E(T2) SC-NEVPT2 / eV | 3.809 |
| f(S1) SC-NEVPT2 | 0.270184716 |
| f(S2) SC-NEVPT2 | 0.00956284 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOBZIF |
| SMILES | CCC1=C(NC(=O)N1)C(=O)c1ccc(cc1)N1C=CN=C1 |
| InChI | InChI=1S/C15H14N4O2/c1-2-12-13(18-15(21)17-12)14(20)10-3-5-11(6-4-10)19-8-7-16-9-19/h3-9H,2H2,1H3,(H2,17,18,21) |
| Molecular Formula | C15 H14 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOBZIF&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* |