Published April 29, 2026
| Version v1.0
Dataset
Open
ATOWAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ATOWAJ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.matdes.2016.08.043 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.662 |
| E(S2) SA-CASSCF / eV | 4.786 |
| E(T1) SA-CASSCF / eV | 2.842 |
| E(T2) SA-CASSCF / eV | 3.964 |
| f(S1) SA-CASSCF | 0.149087133 |
| f(S2) SA-CASSCF | 0.891766582 |
| E(S1) SC-NEVPT2 / eV | 3.641 |
| E(S2) SC-NEVPT2 / eV | 4.378 |
| E(T1) SC-NEVPT2 / eV | 2.822 |
| E(T2) SC-NEVPT2 / eV | 3.845 |
| f(S1) SC-NEVPT2 | 0.139999498 |
| f(S2) SC-NEVPT2 | 0.678429519 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ATOWAJ |
| SMILES | CCCC1=C(CC)C=C(N1)C1=C(C#N)C(=C(N1C)C(=O)c1ccccc1)N |
| InChI | InChI=1S/C22H24N4O/c1-4-9-17-14(5-2)12-18(25-17)20-16(13-23)19(24)21(26(20)3)22(27)15-10-7-6-8-11-15/h6-8,10-12,25H,4-5,9,24H2,1-3H3 |
| Molecular Formula | C22 H24 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ATOWAJ&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* |