Published April 29, 2026
| Version v1.0
Dataset
Open
TAZXUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAZXUO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(41.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.200501781 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.12 |
| E(S2) SA-CASSCF / eV | 5.33 |
| E(T1) SA-CASSCF / eV | 2.795 |
| E(T2) SA-CASSCF / eV | 3.3 |
| f(S1) SA-CASSCF | 1.857200607 |
| f(S2) SA-CASSCF | 4.09e-05 |
| E(S1) SC-NEVPT2 / eV | 3.42 |
| E(S2) SC-NEVPT2 / eV | 4.439 |
| E(T1) SC-NEVPT2 / eV | 2.451 |
| E(T2) SC-NEVPT2 / eV | 3.163 |
| f(S1) SC-NEVPT2 | 1.240546052 |
| f(S2) SC-NEVPT2 | 3.41e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAZXUO |
| SMILES | c1ccc2c(c1)cccc2C=NN=Cc1cccc2ccccc12 |
| InChI | InChI=1S/C22H16N2/c1-3-13-21-17(7-1)9-5-11-19(21)15-23-24-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16H |
| Molecular Formula | C22 H16 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAZXUO&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* |