Published April 29, 2026
| Version v1.0
Dataset
Open
LULLOT04
Description
Excited state energies, ORCA output file and optimised ground state geometry of LULLOT04. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(41.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ma035997f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.343 |
| E(S2) SA-CASSCF / eV | 4.493 |
| E(T1) SA-CASSCF / eV | 1.776 |
| E(T2) SA-CASSCF / eV | 3.763 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 2e-09 |
| E(S1) SC-NEVPT2 / eV | 3.877 |
| E(S2) SC-NEVPT2 / eV | 4.137 |
| E(T1) SC-NEVPT2 / eV | 1.792 |
| E(T2) SC-NEVPT2 / eV | 3.3 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 2e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LULLOT04 |
| SMILES | COC(=O)C(C(=O)OC)=C1C=CC(C=C1)=C(C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C16H16O8/c1-21-13(17)11(14(18)22-2)9-5-7-10(8-6-9)12(15(19)23-3)16(20)24-4/h5-8H,1-4H3 |
| Molecular Formula | C16 H16 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LULLOT04&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* |