Published April 29, 2026
| Version v1.0
Dataset
Open
TEQYUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEQYUL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(50.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c2nj40767a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.75 |
| E(S2) SA-CASSCF / eV | 6.589 |
| E(T1) SA-CASSCF / eV | 3.215 |
| E(T2) SA-CASSCF / eV | 4.542 |
| f(S1) SA-CASSCF | 0.477534882 |
| f(S2) SA-CASSCF | 0.384542574 |
| E(S1) SC-NEVPT2 / eV | 4.313 |
| E(S2) SC-NEVPT2 / eV | 4.4 |
| E(T1) SC-NEVPT2 / eV | 2.986 |
| E(T2) SC-NEVPT2 / eV | 4.289 |
| f(S1) SC-NEVPT2 | 0.358206228 |
| f(S2) SC-NEVPT2 | 0.256782556 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEQYUL |
| SMILES | CN1N(c2ccccc2)C(=O)C(=C1C)N=CC1=COc2ccccc2C1=O |
| InChI | InChI=1S/C21H17N3O3/c1-14-19(21(26)24(23(14)2)16-8-4-3-5-9-16)22-12-15-13-27-18-11-7-6-10-17(18)20(15)25/h3-13H,1-2H3 |
| Molecular Formula | C21 H17 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEQYUL&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* |