Published April 29, 2026
| Version v1.0
Dataset
Open
LAHLAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAHLAI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2004.08.051 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.469 |
| E(S2) SA-CASSCF / eV | 5.519 |
| E(T1) SA-CASSCF / eV | 4.128 |
| E(T2) SA-CASSCF / eV | 4.303 |
| f(S1) SA-CASSCF | 0.016880438 |
| f(S2) SA-CASSCF | 0.312647801 |
| E(S1) SC-NEVPT2 / eV | 4.521 |
| E(S2) SC-NEVPT2 / eV | 5.12 |
| E(T1) SC-NEVPT2 / eV | 4.13 |
| E(T2) SC-NEVPT2 / eV | 4.42 |
| f(S1) SC-NEVPT2 | 0.017075683 |
| f(S2) SC-NEVPT2 | 0.290057191 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAHLAI |
| SMILES | CCOC(=O)C- (n+ 1ccccc1CC)P(Cl)Cl |
| InChI | InChI=1S/C11H14Cl2NO2P/c1-3-9-7-5-6-8-14(9)10(17(12)13)11(15)16-4-2/h5-8H,3-4H2,1-2H3 |
| Molecular Formula | C11 H14 Cl2 N1 O2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAHLAI&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* |