Published April 29, 2026
| Version v1.0
Dataset
Open
MUCGEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUCGEX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(32.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809030748 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.02 |
| E(S2) SA-CASSCF / eV | 5.652 |
| E(T1) SA-CASSCF / eV | 2.692 |
| E(T2) SA-CASSCF / eV | 3.732 |
| f(S1) SA-CASSCF | 1.347961932 |
| f(S2) SA-CASSCF | 0.050431575 |
| E(S1) SC-NEVPT2 / eV | 3.106 |
| E(S2) SC-NEVPT2 / eV | 4.152 |
| E(T1) SC-NEVPT2 / eV | 2.37 |
| E(T2) SC-NEVPT2 / eV | 3.569 |
| f(S1) SC-NEVPT2 | 0.834025107 |
| f(S2) SC-NEVPT2 | 0.037051251 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUCGEX |
| SMILES | CN(C)c1ccc(cc1)C=C1C=C(C)C(=O)C(=C1)C |
| InChI | InChI=1S/C17H19NO/c1-12-9-15(10-13(2)17(12)19)11-14-5-7-16(8-6-14)18(3)4/h5-11H,1-4H3 |
| Molecular Formula | C17 H19 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUCGEX&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* |