Published April 29, 2026
| Version v1.0
Dataset
Open
IZIPOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of IZIPOY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b02096 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.356 |
| E(S2) SA-CASSCF / eV | 5.256 |
| E(T1) SA-CASSCF / eV | 2.873 |
| E(T2) SA-CASSCF / eV | 4.111 |
| f(S1) SA-CASSCF | 0.436793881 |
| f(S2) SA-CASSCF | 0.683273887 |
| E(S1) SC-NEVPT2 / eV | 3.22 |
| E(S2) SC-NEVPT2 / eV | 3.692 |
| E(T1) SC-NEVPT2 / eV | 2.6 |
| E(T2) SC-NEVPT2 / eV | 3.459 |
| f(S1) SC-NEVPT2 | 0.322895779 |
| f(S2) SC-NEVPT2 | 0.479928172 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IZIPOY |
| SMILES | CC(C)(C)c1ccc(cc1)C(O)=Cc1nc2ccccc2nc1c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C26H23N3O3/c1-26(2,3)19-12-8-17(9-13-19)24(30)16-23-25(18-10-14-20(15-11-18)29(31)32)28-22-7-5-4-6-21(22)27-23/h4-16,30H,1-3H3 |
| Molecular Formula | C26 H23 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IZIPOY&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* |