Published April 29, 2026
| Version v1.0
Dataset
Open
SAZJIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAZJIN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805039097 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.457 |
| E(S2) SA-CASSCF / eV | 5.855 |
| E(T1) SA-CASSCF / eV | 3.301 |
| E(T2) SA-CASSCF / eV | 3.911 |
| f(S1) SA-CASSCF | 0.265433005 |
| f(S2) SA-CASSCF | 1.580781412 |
| E(S1) SC-NEVPT2 / eV | 3.487 |
| E(S2) SC-NEVPT2 / eV | 4.736 |
| E(T1) SC-NEVPT2 / eV | 3.069 |
| E(T2) SC-NEVPT2 / eV | 3.482 |
| f(S1) SC-NEVPT2 | 0.23037374 |
| f(S2) SC-NEVPT2 | 0.941465737 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAZJIN |
| SMILES | CCOc1ccc(C=NNc2ccc(cc2)N(=O)=O)cc1OC |
| InChI | InChI=1S/C16H17N3O4/c1-3-23-15-9-4-12(10-16(15)22-2)11-17-18-13-5-7-14(8-6-13)19(20)21/h4-11,18H,3H2,1-2H3 |
| Molecular Formula | C16 H17 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAZJIN&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* |