Published April 29, 2026
| Version v1.0
Dataset
Open
PIDBEK
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIDBEK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b700812k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.233 |
| E(S2) SA-CASSCF / eV | 5.602 |
| E(T1) SA-CASSCF / eV | 3.602 |
| E(T2) SA-CASSCF / eV | 4.336 |
| f(S1) SA-CASSCF | 0.062836528 |
| f(S2) SA-CASSCF | 0.657776306 |
| E(S1) SC-NEVPT2 / eV | 3.432 |
| E(S2) SC-NEVPT2 / eV | 4.764 |
| E(T1) SC-NEVPT2 / eV | 3.327 |
| E(T2) SC-NEVPT2 / eV | 4.233 |
| f(S1) SC-NEVPT2 | 0.057208035 |
| f(S2) SC-NEVPT2 | 0.402969734 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIDBEK |
| SMILES | CCOC(=O)C1=C(NC(=O)c2ccc(cc2)N(=O)=O)Se C2=C1CCCC2 |
| InChI | InChI=1S/C18H18N2O5Se/c1-2-25-18(22)15-13-5-3-4-6-14(13)26-17(15)19-16(21)11-7-9-12(10-8-11)20(23)24/h7-10H,2-6H2,1H3,(H,19,21) |
| Molecular Formula | C18 H18 N2 O5 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIDBEK&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* |