Published April 29, 2026
| Version v1.0
Dataset
Open
HUYTAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUYTAY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989015020599 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.988 |
| E(S2) SA-CASSCF / eV | 3.237 |
| E(T1) SA-CASSCF / eV | 1.969 |
| E(T2) SA-CASSCF / eV | 3.228 |
| f(S1) SA-CASSCF | 2.27e-07 |
| f(S2) SA-CASSCF | 0.000102741 |
| E(S1) SC-NEVPT2 / eV | 3.159 |
| E(S2) SC-NEVPT2 / eV | 4.103 |
| E(T1) SC-NEVPT2 / eV | 3.15 |
| E(T2) SC-NEVPT2 / eV | 4.094 |
| f(S1) SC-NEVPT2 | 3.6e-07 |
| f(S2) SC-NEVPT2 | 0.000130226 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUYTAY |
| SMILES | Cc1cccc(C)n+ 1b- 1ccccc1 |
| InChI | InChI=1S/C12H14BN/c1-11-7-6-8-12(2)14(11)13-9-4-3-5-10-13/h3-10H,1-2H3 |
| Molecular Formula | C12 H14 B1 N1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUYTAY&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* |