Published April 29, 2026
| Version v1.0
Dataset
Open
LIBPAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of LIBPAP. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2013.02.010 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.249 |
| E(S2) SA-CASSCF / eV | 5.622 |
| E(T1) SA-CASSCF / eV | 2.821 |
| E(T2) SA-CASSCF / eV | 4.163 |
| f(S1) SA-CASSCF | 0.371544995 |
| f(S2) SA-CASSCF | 0.701961214 |
| E(S1) SC-NEVPT2 / eV | 4.434 |
| E(S2) SC-NEVPT2 / eV | 4.492 |
| E(T1) SC-NEVPT2 / eV | 2.693 |
| E(T2) SC-NEVPT2 / eV | 4.103 |
| f(S1) SC-NEVPT2 | 0.313810815 |
| f(S2) SC-NEVPT2 | 0.560914961 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LIBPAP |
| SMILES | Brc1cc(Br)cc(COc2ccc(cc2)C=Cc2ccc(cc2)N(=O)=O)c1 |
| InChI | InChI=1S/C21H15Br2NO3/c22-18-11-17(12-19(23)13-18)14-27-21-9-5-16(6-10-21)2-1-15-3-7-20(8-4-15)24(25)26/h1-13H,14H2 |
| Molecular Formula | C21 H15 Br2 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LIBPAP&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* |