Published April 29, 2026
| Version v1.0
Dataset
Open
LEMDAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEMDAI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(16.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0020-1693(93)03683-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.295 |
| E(S2) SA-CASSCF / eV | 4.81 |
| E(T1) SA-CASSCF / eV | 2.172 |
| E(T2) SA-CASSCF / eV | 2.363 |
| f(S1) SA-CASSCF | 0.001047925 |
| f(S2) SA-CASSCF | 0.405894065 |
| E(S1) SC-NEVPT2 / eV | 2.451 |
| E(S2) SC-NEVPT2 / eV | 3.749 |
| E(T1) SC-NEVPT2 / eV | 2.333 |
| E(T2) SC-NEVPT2 / eV | 2.621 |
| f(S1) SC-NEVPT2 | 0.001119069 |
| f(S2) SC-NEVPT2 | 0.316421408 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEMDAI |
| SMILES | CN(C)C(=Se )C1=Cc2ccccc2O1 |
| InChI | InChI=1S/C11H11NOSe/c1-12(2)11(14)10-7-8-5-3-4-6-9(8)13-10/h3-7H,1-2H3 |
| Molecular Formula | C11 H11 N1 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEMDAI&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* |