Published April 29, 2026
| Version v1.0
Dataset
Open
AKUMID
Description
Excited state energies, ORCA output file and optimised ground state geometry of AKUMID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om100287d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.061 |
| E(S2) SA-CASSCF / eV | 6.576 |
| E(T1) SA-CASSCF / eV | 2.819 |
| E(T2) SA-CASSCF / eV | 4.754 |
| f(S1) SA-CASSCF | 1.287262798 |
| f(S2) SA-CASSCF | 0.141016863 |
| E(S1) SC-NEVPT2 / eV | 3.404 |
| E(S2) SC-NEVPT2 / eV | 4.537 |
| E(T1) SC-NEVPT2 / eV | 2.337 |
| E(T2) SC-NEVPT2 / eV | 4.702 |
| f(S1) SC-NEVPT2 | 0.723004449 |
| f(S2) SC-NEVPT2 | 0.097292965 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AKUMID |
| SMILES | OC(C(COc1ccccc1)=C=C=C(COc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C31H25ClO3/c32-28-20-18-25(19-21-28)31(33)27(23-35-30-14-8-3-9-15-30)17-16-26(24-10-4-1-5-11-24)22-34-29-12-6-2-7-13-29/h1-15,18-21,31,33H,22-23H2 |
| Molecular Formula | C31 H25 Cl1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AKUMID&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* |