Published April 29, 2026
| Version v1.0
Dataset
Open
TAGZEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAGZEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(57.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b303879c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.529 |
| E(S2) SA-CASSCF / eV | 4.489 |
| E(T1) SA-CASSCF / eV | 2.076 |
| E(T2) SA-CASSCF / eV | 3.807 |
| f(S1) SA-CASSCF | 2.444065076 |
| f(S2) SA-CASSCF | 2.2e-08 |
| E(S1) SC-NEVPT2 / eV | 2.709 |
| E(S2) SC-NEVPT2 / eV | 3.254 |
| E(T1) SC-NEVPT2 / eV | 1.848 |
| E(T2) SC-NEVPT2 / eV | 2.99 |
| f(S1) SC-NEVPT2 | 1.876157135 |
| f(S2) SC-NEVPT2 | 1.6e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAGZEH |
| SMILES | CN(C)c1ccc(cc1)C#CC(C#N)=C(C#N)C#Cc1ccc(cc1)N(C)C |
| InChI | InChI=1S/C24H20N4/c1-27(2)23-13-7-19(8-14-23)5-11-21(17-25)22(18-26)12-6-20-9-15-24(16-10-20)28(3)4/h7-10,13-16H,1-4H3 |
| Molecular Formula | C24 H20 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAGZEH&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* |