Published April 29, 2026
| Version v1.0
Dataset
Open
POGBOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of POGBOE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4OB00548A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.527 |
| E(S2) SA-CASSCF / eV | 5.079 |
| E(T1) SA-CASSCF / eV | 2.408 |
| E(T2) SA-CASSCF / eV | 4.249 |
| f(S1) SA-CASSCF | 0.323262037 |
| f(S2) SA-CASSCF | 0.198730025 |
| E(S1) SC-NEVPT2 / eV | 3.472 |
| E(S2) SC-NEVPT2 / eV | 3.978 |
| E(T1) SC-NEVPT2 / eV | 2.314 |
| E(T2) SC-NEVPT2 / eV | 3.941 |
| f(S1) SC-NEVPT2 | 0.247942407 |
| f(S2) SC-NEVPT2 | 0.155632951 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POGBOE |
| SMILES | CCN1N=C2C=CC=C3C(=O)c4ccccc4C1=C23 |
| InChI | InChI=1S/C16H12N2O/c1-2-18-15-10-6-3-4-7-11(10)16(19)12-8-5-9-13(17-18)14(12)15/h3-9H,2H2,1H3 |
| Molecular Formula | C16 H12 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POGBOE&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* |