Published April 29, 2026
| Version v1.0
Dataset
Open
SUCPYR11
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUCPYR11. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b718623a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.853 |
| E(S2) SA-CASSCF / eV | 2.924 |
| E(T1) SA-CASSCF / eV | 1.611 |
| E(T2) SA-CASSCF / eV | 2.902 |
| f(S1) SA-CASSCF | 0.159576529 |
| f(S2) SA-CASSCF | 0.005875958 |
| E(S1) SC-NEVPT2 / eV | 3.326 |
| E(S2) SC-NEVPT2 / eV | 4.448 |
| E(T1) SC-NEVPT2 / eV | 3.43 |
| E(T2) SC-NEVPT2 / eV | 4.437 |
| f(S1) SC-NEVPT2 | 0.286335187 |
| f(S2) SC-NEVPT2 | 0.00893877 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUCPYR11 |
| SMILES | OC(=O)CC(n+ 1ccccc1)C(=O)O- |
| InChI | InChI=1S/C9H9NO4/c11-8(12)6-7(9(13)14)10-4-2-1-3-5-10/h1-5,7H,6H2,(H-,11,12,13,14) |
| Molecular Formula | C9 H9 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUCPYR11&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* |