Published April 29, 2026
| Version v1.0
Dataset
Open
WAPLOP
Description
Excited state energies, ORCA output file and optimised ground state geometry of WAPLOP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(69.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2005-0407 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.662 |
| E(S2) SA-CASSCF / eV | 4.104 |
| E(T1) SA-CASSCF / eV | 3.592 |
| E(T2) SA-CASSCF / eV | 3.974 |
| f(S1) SA-CASSCF | 0.019391726 |
| f(S2) SA-CASSCF | 0.222879269 |
| E(S1) SC-NEVPT2 / eV | 3.7 |
| E(S2) SC-NEVPT2 / eV | 3.906 |
| E(T1) SC-NEVPT2 / eV | 3.659 |
| E(T2) SC-NEVPT2 / eV | 3.851 |
| f(S1) SC-NEVPT2 | 0.019593984 |
| f(S2) SC-NEVPT2 | 0.212154771 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WAPLOP |
| SMILES | CC1(C)OC(=O)C(=C(O- )O1)CP+ (c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C25H23O4P/c1-25(2)28-23(26)22(24(27)29-25)18-30(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3 |
| Molecular Formula | C25 H23 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WAPLOP&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* |