Published April 29, 2026
| Version v1.0
Dataset
Open
MAZYAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of MAZYAO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270105038928 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.822 |
| E(S2) SA-CASSCF / eV | 7.946 |
| E(T1) SA-CASSCF / eV | 3.724 |
| E(T2) SA-CASSCF / eV | 4.838 |
| f(S1) SA-CASSCF | 0.000112714 |
| f(S2) SA-CASSCF | 0.002135692 |
| E(S1) SC-NEVPT2 / eV | 5.277 |
| E(S2) SC-NEVPT2 / eV | 8.257 |
| E(T1) SC-NEVPT2 / eV | 4.37 |
| E(T2) SC-NEVPT2 / eV | 4.954 |
| f(S1) SC-NEVPT2 | 0.00012335 |
| f(S2) SC-NEVPT2 | 0.002219341 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MAZYAO |
| SMILES | NH3+ C(Cc1ccccc1)C(=O)NC(CO)C(=O)O- |
| InChI | InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18) |
| Molecular Formula | C12 H16 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MAZYAO&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* |