Published April 29, 2026
| Version v1.0
Dataset
Open
IZODAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of IZODAE. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b01448 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.677 |
| E(S2) SA-CASSCF / eV | 4.806 |
| E(T1) SA-CASSCF / eV | 4.487 |
| E(T2) SA-CASSCF / eV | 4.671 |
| f(S1) SA-CASSCF | 0.001858975 |
| f(S2) SA-CASSCF | 3.87e-05 |
| E(S1) SC-NEVPT2 / eV | 3.785 |
| E(S2) SC-NEVPT2 / eV | 3.945 |
| E(T1) SC-NEVPT2 / eV | 3.782 |
| E(T2) SC-NEVPT2 / eV | 3.943 |
| f(S1) SC-NEVPT2 | 0.001504495 |
| f(S2) SC-NEVPT2 | 3.18e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IZODAE |
| SMILES | CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(N(C)c3cccc1n3)c2OC1=NS(=O)(=O)c2ccccc12 |
| InChI | InChI=1S/C32H28N8O3S/c1-37-22-12-7-13-23(31(22)43-32-21-11-5-6-14-24(21)44(41,42)36-32)38(2)26-16-9-18-28(34-26)40(4)30-20-10-19-29(35-30)39(3)27-17-8-15-25(37)33-27/h5-20H,1-4H3 |
| Molecular Formula | C32 H28 N8 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IZODAE&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* |