Published April 29, 2026
| Version v1.0
Dataset
Open
ZEVYIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZEVYIL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3390/molecules22111816 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.813 |
| E(S2) SA-CASSCF / eV | 4.272 |
| E(T1) SA-CASSCF / eV | 2.004 |
| E(T2) SA-CASSCF / eV | 2.78 |
| f(S1) SA-CASSCF | 0.009528799 |
| f(S2) SA-CASSCF | 0.822577193 |
| E(S1) SC-NEVPT2 / eV | 3.48 |
| E(S2) SC-NEVPT2 / eV | 4.04 |
| E(T1) SC-NEVPT2 / eV | 2.249 |
| E(T2) SC-NEVPT2 / eV | 3.059 |
| f(S1) SC-NEVPT2 | 0.010097087 |
| f(S2) SC-NEVPT2 | 0.670063441 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZEVYIL |
| SMILES | CCC1=C(NC(=C1CC)C1=C(CC)C(=C(N1)C=C1C(=O)N(C)C(=O)N(C)C1=O)CC)C=C1C(=O)N(C)C(=O)N(C)C1=O |
| InChI | InChI=1S/C30H36N6O6/c1-9-15-17(11-3)23(31-21(15)13-19-25(37)33(5)29(41)34(6)26(19)38)24-18(12-4)16(10-2)22(32-24)14-20-27(39)35(7)30(42)36(8)28(20)40/h13-14,31-32H,9-12H2,1-8H3 |
| Molecular Formula | C30 H36 N6 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZEVYIL&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* |