Published April 29, 2026
| Version v1.0
Dataset
Open
FOBNEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOBNEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270105003069 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.426 |
| E(S2) SA-CASSCF / eV | 3.657 |
| E(T1) SA-CASSCF / eV | 2.049 |
| E(T2) SA-CASSCF / eV | 3.394 |
| f(S1) SA-CASSCF | 0.000374014 |
| f(S2) SA-CASSCF | 0.574673708 |
| E(S1) SC-NEVPT2 / eV | 1.415 |
| E(S2) SC-NEVPT2 / eV | 3.111 |
| E(T1) SC-NEVPT2 / eV | 1.379 |
| E(T2) SC-NEVPT2 / eV | 2.42 |
| f(S1) SC-NEVPT2 | 0.000154464 |
| f(S2) SC-NEVPT2 | 0.488894296 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOBNEQ |
| SMILES | O=C(c1ccccc1)c1cccn+ (c1)C1=C(O- )C(=O)C1=O |
| InChI | InChI=1S/C16H9NO4/c18-13(10-5-2-1-3-6-10)11-7-4-8-17(9-11)12-14(19)16(21)15(12)20/h1-9H |
| Molecular Formula | C16 H9 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOBNEQ&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* |