Published April 29, 2026
| Version v1.0
Dataset
Open
AZASER10
Description
Excited state energies, ORCA output file and optimised ground state geometry of AZASER10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740878004136 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.906 |
| E(S2) SA-CASSCF / eV | 5.549 |
| E(T1) SA-CASSCF / eV | 2.732 |
| E(T2) SA-CASSCF / eV | 3.485 |
| f(S1) SA-CASSCF | 7.89e-06 |
| f(S2) SA-CASSCF | 0.000313404 |
| E(S1) SC-NEVPT2 / eV | 3.252 |
| E(S2) SC-NEVPT2 / eV | 5.824 |
| E(T1) SC-NEVPT2 / eV | 3.077 |
| E(T2) SC-NEVPT2 / eV | 3.841 |
| f(S1) SC-NEVPT2 | 8.83e-06 |
| f(S2) SC-NEVPT2 | 0.000328938 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AZASER10 |
| SMILES | NH3+ C(COC(=O)C=N+ =N- )C(=O)O- |
| InChI | InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11) |
| Molecular Formula | C5 H7 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AZASER10&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* |