Published April 29, 2026
| Version v1.0
Dataset
Open
PEYFAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEYFAC. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cczd6l4 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.082 |
| E(S2) SA-CASSCF / eV | 6.253 |
| E(T1) SA-CASSCF / eV | 4.022 |
| E(T2) SA-CASSCF / eV | 4.469 |
| f(S1) SA-CASSCF | 0.063046252 |
| f(S2) SA-CASSCF | 1.054257099 |
| E(S1) SC-NEVPT2 / eV | 4.091 |
| E(S2) SC-NEVPT2 / eV | 4.282 |
| E(T1) SC-NEVPT2 / eV | 3.416 |
| E(T2) SC-NEVPT2 / eV | 3.882 |
| f(S1) SC-NEVPT2 | 0.044392852 |
| f(S2) SC-NEVPT2 | 0.689632252 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEYFAC |
| SMILES | COc1ccc(cc1)C=C(C(O)=O)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C16H13NO5/c1-22-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(7-5-12)17(20)21/h2-10H,1H3,(H,18,19) |
| Molecular Formula | C16 H13 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEYFAC&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* |