Published April 29, 2026
| Version v1.0
Dataset
Open
POGBIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of POGBIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.8 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 | 4.529 |
| E(S2) SA-CASSCF / eV | 5.088 |
| E(T1) SA-CASSCF / eV | 2.402 |
| E(T2) SA-CASSCF / eV | 4.252 |
| f(S1) SA-CASSCF | 0.323869681 |
| f(S2) SA-CASSCF | 0.213100324 |
| E(S1) SC-NEVPT2 / eV | 3.487 |
| E(S2) SC-NEVPT2 / eV | 3.953 |
| E(T1) SC-NEVPT2 / eV | 2.312 |
| E(T2) SC-NEVPT2 / eV | 3.945 |
| f(S1) SC-NEVPT2 | 0.249344743 |
| f(S2) SC-NEVPT2 | 0.165576479 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POGBIY |
| SMILES | CCCN1N=C2C=CC=C3C(=O)c4ccccc4C1=C23 |
| InChI | InChI=1S/C17H14N2O/c1-2-10-19-16-11-6-3-4-7-12(11)17(20)13-8-5-9-14(18-19)15(13)16/h3-9H,2,10H2,1H3 |
| Molecular Formula | C17 H14 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POGBIY&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* |