Published April 29, 2026
| Version v1.0
Dataset
Open
MUDPAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUDPAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol901649p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.456 |
| E(S2) SA-CASSCF / eV | 6.321 |
| E(T1) SA-CASSCF / eV | 3.454 |
| E(T2) SA-CASSCF / eV | 3.962 |
| f(S1) SA-CASSCF | 8.38e-05 |
| f(S2) SA-CASSCF | 0.002173427 |
| E(S1) SC-NEVPT2 / eV | 3.33 |
| E(S2) SC-NEVPT2 / eV | 5.728 |
| E(T1) SC-NEVPT2 / eV | 3.33 |
| E(T2) SC-NEVPT2 / eV | 3.937 |
| f(S1) SC-NEVPT2 | 8.07e-05 |
| f(S2) SC-NEVPT2 | 0.001969515 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUDPAD |
| SMILES | COc1ccc(cc1)C1=CC2=C(CCCC=C2)N1N1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C24H20N2O3/c1-29-18-13-11-16(12-14-18)22-15-17-7-3-2-4-10-21(17)25(22)26-23(27)19-8-5-6-9-20(19)24(26)28/h3,5-9,11-15H,2,4,10H2,1H3 |
| Molecular Formula | C24 H20 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUDPAD&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* |