Published April 29, 2026
| Version v1.0
Dataset
Open
ZEVRIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZEVRIE. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8CC03475C (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.204 |
| E(S2) SA-CASSCF / eV | 5.56 |
| E(T1) SA-CASSCF / eV | 3.13 |
| E(T2) SA-CASSCF / eV | 3.853 |
| f(S1) SA-CASSCF | 0.489816627 |
| f(S2) SA-CASSCF | 0.646680939 |
| E(S1) SC-NEVPT2 / eV | 3.751 |
| E(S2) SC-NEVPT2 / eV | 4.48 |
| E(T1) SC-NEVPT2 / eV | 3.188 |
| E(T2) SC-NEVPT2 / eV | 3.533 |
| f(S1) SC-NEVPT2 | 0.353118182 |
| f(S2) SC-NEVPT2 | 0.521064975 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZEVRIE |
| SMILES | CC(=O)C1=C(C)OC(=Nc2ccccc2C)C2=C1C=C(N2c1ccccc1C)c1ccccc1 |
| InChI | InChI=1S/C30H26N2O2/c1-19-12-8-10-16-25(19)31-30-29-24(28(21(3)33)22(4)34-30)18-27(23-14-6-5-7-15-23)32(29)26-17-11-9-13-20(26)2/h5-18H,1-4H3 |
| Molecular Formula | C30 H26 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZEVRIE&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* |