Published April 29, 2026
| Version v1.0
Dataset
Open
KUWZAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUWZAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1071/CH9921577 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.394 |
| E(S2) SA-CASSCF / eV | 5.176 |
| E(T1) SA-CASSCF / eV | 2.933 |
| E(T2) SA-CASSCF / eV | 3.856 |
| f(S1) SA-CASSCF | 0.004500017 |
| f(S2) SA-CASSCF | 0.421740636 |
| E(S1) SC-NEVPT2 / eV | 3.128 |
| E(S2) SC-NEVPT2 / eV | 3.757 |
| E(T1) SC-NEVPT2 / eV | 2.346 |
| E(T2) SC-NEVPT2 / eV | 3.404 |
| f(S1) SC-NEVPT2 | 0.003847593 |
| f(S2) SC-NEVPT2 | 0.254891957 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUWZAD |
| SMILES | COC1=CC2=C(C=CC1=O)c1c(CCC2=O)cc(OC)c(OC)c1OC |
| InChI | InChI=1S/C20H20O6/c1-23-16-10-13-12(6-8-15(16)22)18-11(5-7-14(13)21)9-17(24-2)19(25-3)20(18)26-4/h6,8-10H,5,7H2,1-4H3 |
| Molecular Formula | C20 H20 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUWZAD&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* |