Published April 29, 2026
| Version v1.0
Dataset
Open
WAPLIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of WAPLIJ. Full dataset available here: BenchmarkSet1500.csv.
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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 | 5.244 |
| E(S2) SA-CASSCF / eV | 5.799 |
| E(T1) SA-CASSCF / eV | 4.663 |
| E(T2) SA-CASSCF / eV | 5.015 |
| f(S1) SA-CASSCF | 0.109940656 |
| f(S2) SA-CASSCF | 0.029246803 |
| E(S1) SC-NEVPT2 / eV | 4.456 |
| E(S2) SC-NEVPT2 / eV | 5.539 |
| E(T1) SC-NEVPT2 / eV | 4.33 |
| E(T2) SC-NEVPT2 / eV | 4.739 |
| f(S1) SC-NEVPT2 | 0.093418644 |
| f(S2) SC-NEVPT2 | 0.027935952 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WAPLIJ |
| SMILES | CC(C)N1C(=C(C)N+ (=C1CC1=C(O- )OC(C)(C)OC1=O)C(C)C)C |
| InChI | InChI=1S/C18H28N2O4/c1-10(2)19-12(5)13(6)20(11(3)4)15(19)9-14-16(21)23-18(7,8)24-17(14)22/h10-11H,9H2,1-8H3 |
| Molecular Formula | C18 H28 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WAPLIJ&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* |