Published April 29, 2026
| Version v1.0
Dataset
Open
ZEWYEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZEWYEI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8CP04470H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.535 |
| E(S2) SA-CASSCF / eV | 4.344 |
| E(T1) SA-CASSCF / eV | 2.298 |
| E(T2) SA-CASSCF / eV | 3.899 |
| f(S1) SA-CASSCF | 1.493760177 |
| f(S2) SA-CASSCF | 0.004691646 |
| E(S1) SC-NEVPT2 / eV | 2.694 |
| E(S2) SC-NEVPT2 / eV | 4.115 |
| E(T1) SC-NEVPT2 / eV | 2.288 |
| E(T2) SC-NEVPT2 / eV | 3.372 |
| f(S1) SC-NEVPT2 | 1.138305808 |
| f(S2) SC-NEVPT2 | 0.004444668 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZEWYEI |
| SMILES | CC(=O)Oc1c(C=CC2=C(C#N)C(OC2(C)C)=C(C#N)C#N)cc2c3N(CCC2(C)C)CCC(C)(C)c13 |
| InChI | InChI=1S/C30H32N4O3/c1-18(35)36-27-19(8-9-22-21(17-33)26(20(15-31)16-32)37-30(22,6)7)14-23-25-24(27)29(4,5)11-13-34(25)12-10-28(23,2)3/h8-9,14H,10-13H2,1-7H3 |
| Molecular Formula | C30 H32 N4 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZEWYEI&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* |