Published April 29, 2026
| Version v1.0
Dataset
Open
MAZYOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of MAZYOC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270105038023 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.591 |
| E(S2) SA-CASSCF / eV | 7.011 |
| E(T1) SA-CASSCF / eV | 3.503 |
| E(T2) SA-CASSCF / eV | 4.646 |
| f(S1) SA-CASSCF | 0.754692959 |
| f(S2) SA-CASSCF | 0.00430913 |
| E(S1) SC-NEVPT2 / eV | 4.456 |
| E(S2) SC-NEVPT2 / eV | 4.518 |
| E(T1) SC-NEVPT2 / eV | 3.313 |
| E(T2) SC-NEVPT2 / eV | 4.068 |
| f(S1) SC-NEVPT2 | 0.51727007 |
| f(S2) SC-NEVPT2 | 0.002738483 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MAZYOC |
| SMILES | CC1=NN(C(=C1C1CC(=NN1)c1ccc(cc1)N(=O)=O)Cl)c1ccccc1 |
| InChI | InChI=1S/C19H16ClN5O2/c1-12-18(19(20)24(23-12)14-5-3-2-4-6-14)17-11-16(21-22-17)13-7-9-15(10-8-13)25(26)27/h2-10,17,22H,11H2,1H3 |
| Molecular Formula | C19 H16 Cl1 N5 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MAZYOC&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* |