Published April 29, 2026
| Version v1.0
Dataset
Open
MUDWAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUDWAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(37.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc684p8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.17 |
| E(S2) SA-CASSCF / eV | 5.425 |
| E(T1) SA-CASSCF / eV | 2.917 |
| E(T2) SA-CASSCF / eV | 3.716 |
| f(S1) SA-CASSCF | 0.345471814 |
| f(S2) SA-CASSCF | 0.076984698 |
| E(S1) SC-NEVPT2 / eV | 4.08 |
| E(S2) SC-NEVPT2 / eV | 4.761 |
| E(T1) SC-NEVPT2 / eV | 2.773 |
| E(T2) SC-NEVPT2 / eV | 3.461 |
| f(S1) SC-NEVPT2 | 0.27268602 |
| f(S2) SC-NEVPT2 | 0.067565336 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUDWAJ |
| SMILES | CC(=O)C1=C(N2CCOCC2)C(OC1=O)=Cc1ccccc1 |
| InChI | InChI=1S/C17H17NO4/c1-12(19)15-16(18-7-9-21-10-8-18)14(22-17(15)20)11-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3 |
| Molecular Formula | C17 H17 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUDWAJ&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* |