Published April 29, 2026
| Version v1.0
Dataset
Open
TIJZOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIJZOD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo3019126 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.598 |
| E(S2) SA-CASSCF / eV | 5.048 |
| E(T1) SA-CASSCF / eV | 2.193 |
| E(T2) SA-CASSCF / eV | 3.619 |
| f(S1) SA-CASSCF | 0.011659377 |
| f(S2) SA-CASSCF | 0.205857623 |
| E(S1) SC-NEVPT2 / eV | 3.439 |
| E(S2) SC-NEVPT2 / eV | 4.267 |
| E(T1) SC-NEVPT2 / eV | 2.121 |
| E(T2) SC-NEVPT2 / eV | 3.019 |
| f(S1) SC-NEVPT2 | 0.008720787 |
| f(S2) SC-NEVPT2 | 0.174002636 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIJZOD |
| SMILES | Clc1ccc(Nc2ccc3N=C4C=C(Nc5ccc(Cl)cc5)C(C=C4N(c4ccc(Cl)cc4)c3c2)=Nc2ccc(Cl)cc2)cc1 |
| InChI | InChI=1S/C36H23Cl4N5/c37-22-1-9-26(10-2-22)41-29-15-18-31-35(19-29)45(30-16-7-25(40)8-17-30)36-21-33(43-28-13-5-24(39)6-14-28)32(20-34(36)44-31)42-27-11-3-23(38)4-12-27/h1-21,41-42H |
| Molecular Formula | C36 H23 Cl4 N5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIJZOD&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* |