Published April 29, 2026
| Version v1.0
Dataset
Open
AWIKUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of AWIKUN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(79.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270111027508 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.016 |
| E(S2) SA-CASSCF / eV | 4.474 |
| E(T1) SA-CASSCF / eV | 3.903 |
| E(T2) SA-CASSCF / eV | 4.401 |
| f(S1) SA-CASSCF | 0.002676763 |
| f(S2) SA-CASSCF | 0.017927312 |
| E(S1) SC-NEVPT2 / eV | 3.947 |
| E(S2) SC-NEVPT2 / eV | 4.046 |
| E(T1) SC-NEVPT2 / eV | 3.923 |
| E(T2) SC-NEVPT2 / eV | 3.977 |
| f(S1) SC-NEVPT2 | 0.002630841 |
| f(S2) SC-NEVPT2 | 0.016211465 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AWIKUN |
| SMILES | CCOC(=O)CC(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H27O4P/c1-3-29-25(27)20-24(26(28)30-4-2)31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,3-4,20H2,1-2H3 |
| Molecular Formula | C26 H27 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AWIKUN&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* |