Published April 29, 2026
| Version v1.0
Dataset
Open
POWDAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of POWDAI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol501889g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.73 |
| E(S2) SA-CASSCF / eV | 6.056 |
| E(T1) SA-CASSCF / eV | 1.922 |
| E(T2) SA-CASSCF / eV | 4.148 |
| f(S1) SA-CASSCF | 0.025256448 |
| f(S2) SA-CASSCF | 0.000172462 |
| E(S1) SC-NEVPT2 / eV | 4.775 |
| E(S2) SC-NEVPT2 / eV | 6.163 |
| E(T1) SC-NEVPT2 / eV | 2.12 |
| E(T2) SC-NEVPT2 / eV | 4.135 |
| f(S1) SC-NEVPT2 | 0.025498346 |
| f(S2) SC-NEVPT2 | 0.000175516 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POWDAI |
| SMILES | O=N(=O)c1ccc(CN+ (O- )=C(C=Cc2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C22H18N2O3/c25-23(17-19-11-14-21(15-12-19)24(26)27)22(20-9-5-2-6-10-20)16-13-18-7-3-1-4-8-18/h1-16H,17H2 |
| Molecular Formula | C22 H18 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POWDAI&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* |