Published April 29, 2026
| Version v1.0
Dataset
Open
CIWYOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIWYOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C9TC00503J (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.363 |
| E(S2) SA-CASSCF / eV | 5.609 |
| E(T1) SA-CASSCF / eV | 4.002 |
| E(T2) SA-CASSCF / eV | 4.343 |
| f(S1) SA-CASSCF | 3.7e-05 |
| f(S2) SA-CASSCF | 1.238919428 |
| E(S1) SC-NEVPT2 / eV | 3.061 |
| E(S2) SC-NEVPT2 / eV | 3.569 |
| E(T1) SC-NEVPT2 / eV | 3.067 |
| E(T2) SC-NEVPT2 / eV | 3.369 |
| f(S1) SC-NEVPT2 | 2.59e-05 |
| f(S2) SC-NEVPT2 | 0.788351397 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIWYOZ |
| SMILES | CC1(C)c2ccccc2N(c2ccc3ccc(nc3n2)N2c3ccccc3C(C)(C)c3ccccc23)c2ccccc12 |
| InChI | InChI=1S/C38H32N4/c1-37(2)26-13-5-9-17-30(26)41(31-18-10-6-14-27(31)37)34-23-21-25-22-24-35(40-36(25)39-34)42-32-19-11-7-15-28(32)38(3,4)29-16-8-12-20-33(29)42/h5-24H,1-4H3 |
| Molecular Formula | C38 H32 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIWYOZ&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* |