Published April 29, 2026
| Version v1.0
Dataset
Open
PETDIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of PETDIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(105.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ma901138k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.478 |
| E(S2) SA-CASSCF / eV | 4.638 |
| E(T1) SA-CASSCF / eV | 1.658 |
| E(T2) SA-CASSCF / eV | 4.285 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 3.904 |
| E(S2) SC-NEVPT2 / eV | 4.098 |
| E(T1) SC-NEVPT2 / eV | 1.801 |
| E(T2) SC-NEVPT2 / eV | 3.318 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PETDIE |
| SMILES | COCCOC(=O)C(C(=O)OCCOC)=C1C=CC(C=C1)=C(C(=O)OCCOC)C(=O)OCCOC |
| InChI | InChI=1S/C24H32O12/c1-29-9-13-33-21(25)19(22(26)34-14-10-30-2)17-5-7-18(8-6-17)20(23(27)35-15-11-31-3)24(28)36-16-12-32-4/h5-8H,9-16H2,1-4H3 |
| Molecular Formula | C24 H32 O12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PETDIE&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* |