Published April 29, 2026
| Version v1.0
Dataset
Open
SIMYIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of SIMYIX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807051719 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.461 |
| E(S2) SA-CASSCF / eV | 5.353 |
| E(T1) SA-CASSCF / eV | 3.687 |
| E(T2) SA-CASSCF / eV | 4.029 |
| f(S1) SA-CASSCF | 2e-09 |
| f(S2) SA-CASSCF | 1.029686532 |
| E(S1) SC-NEVPT2 / eV | 3.632 |
| E(S2) SC-NEVPT2 / eV | 3.928 |
| E(T1) SC-NEVPT2 / eV | 3.282 |
| E(T2) SC-NEVPT2 / eV | 3.342 |
| f(S1) SC-NEVPT2 | 2e-09 |
| f(S2) SC-NEVPT2 | 0.755528622 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SIMYIX |
| SMILES | O=N(=O)c1ccc(NN=Cc2ccc3OCOc3c2)cc1 |
| InChI | InChI=1S/C14H11N3O4/c18-17(19)12-4-2-11(3-5-12)16-15-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,16H,9H2 |
| Molecular Formula | C14 H11 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SIMYIX&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* |