Published April 29, 2026
| Version v1.0
Dataset
Open
TALKIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of TALKIA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270190013646 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.928 |
| E(S2) SA-CASSCF / eV | 6.906 |
| E(T1) SA-CASSCF / eV | 3.571 |
| E(T2) SA-CASSCF / eV | 4.464 |
| f(S1) SA-CASSCF | 0.815818423 |
| f(S2) SA-CASSCF | 0.600257523 |
| E(S1) SC-NEVPT2 / eV | 3.627 |
| E(S2) SC-NEVPT2 / eV | 4.941 |
| E(T1) SC-NEVPT2 / eV | 3.306 |
| E(T2) SC-NEVPT2 / eV | 4.223 |
| f(S1) SC-NEVPT2 | 0.600441342 |
| f(S2) SC-NEVPT2 | 0.429461005 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TALKIA |
| SMILES | COC(=O)c1c(c2ccccc2)c(c2ccccc2)n(C)c1c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C25H20N2O4/c1-26-23(18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)22(25(28)31-2)24(26)19-13-15-20(16-14-19)27(29)30/h3-16H,1-2H3 |
| Molecular Formula | C25 H20 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TALKIA&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* |