Published April 29, 2026
| Version v1.0
Dataset
Open
DITLAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of DITLAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(13.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0045-2068(85)90022-7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.101 |
| E(S2) SA-CASSCF / eV | 6.481 |
| E(T1) SA-CASSCF / eV | 5.787 |
| E(T2) SA-CASSCF / eV | 6.275 |
| f(S1) SA-CASSCF | 0.000696019 |
| f(S2) SA-CASSCF | 0.05769468 |
| E(S1) SC-NEVPT2 / eV | 5.918 |
| E(S2) SC-NEVPT2 / eV | 6.03 |
| E(T1) SC-NEVPT2 / eV | 5.747 |
| E(T2) SC-NEVPT2 / eV | 5.779 |
| f(S1) SC-NEVPT2 | 0.0006879 |
| f(S2) SC-NEVPT2 | 0.052687957 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DITLAT |
| SMILES | CN+ (C)(C)CC(O)CC(=O)O- |
| InChI | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 |
| Molecular Formula | C7 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DITLAT&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* |