Published April 29, 2026
| Version v1.0
Dataset
Open
GEGFAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEGFAA. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2006.03.005 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.429 |
| E(S2) SA-CASSCF / eV | 5.394 |
| E(T1) SA-CASSCF / eV | 3.237 |
| E(T2) SA-CASSCF / eV | 4.075 |
| f(S1) SA-CASSCF | 0.122737209 |
| f(S2) SA-CASSCF | 1.142158444 |
| E(S1) SC-NEVPT2 / eV | 3.546 |
| E(S2) SC-NEVPT2 / eV | 3.715 |
| E(T1) SC-NEVPT2 / eV | 2.913 |
| E(T2) SC-NEVPT2 / eV | 3.58 |
| f(S1) SC-NEVPT2 | 0.102951472 |
| f(S2) SC-NEVPT2 | 0.750839543 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEGFAA |
| SMILES | Cc1ccc(cc1)C1=Cc2c(cccc2N(=O)=O)C(=O)O1 |
| InChI | InChI=1S/C16H11NO4/c1-10-5-7-11(8-6-10)15-9-13-12(16(18)21-15)3-2-4-14(13)17(19)20/h2-9H,1H3 |
| Molecular Formula | C16 H11 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEGFAA&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* |