Published April 29, 2026
| Version v1.0
Dataset
Open
PEMCEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEMCEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270106025819 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.292 |
| E(S2) SA-CASSCF / eV | 5.123 |
| E(T1) SA-CASSCF / eV | 3.24 |
| E(T2) SA-CASSCF / eV | 3.874 |
| f(S1) SA-CASSCF | 7.23e-05 |
| f(S2) SA-CASSCF | 0.86143858 |
| E(S1) SC-NEVPT2 / eV | 3.507 |
| E(S2) SC-NEVPT2 / eV | 3.846 |
| E(T1) SC-NEVPT2 / eV | 2.915 |
| E(T2) SC-NEVPT2 / eV | 3.233 |
| f(S1) SC-NEVPT2 | 5.9e-05 |
| f(S2) SC-NEVPT2 | 0.646670962 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEMCEQ |
| SMILES | CCC(=Cc1ccc(cc1)N(C)C)N(=O)=O |
| InChI | InChI=1S/C12H16N2O2/c1-4-11(14(15)16)9-10-5-7-12(8-6-10)13(2)3/h5-9H,4H2,1-3H3 |
| Molecular Formula | C12 H16 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEMCEQ&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* |