Published April 29, 2026
| Version v1.0
Dataset
Open
ALUTOQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ALUTOQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo034653k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.125 |
| E(S2) SA-CASSCF / eV | 3.498 |
| E(T1) SA-CASSCF / eV | 2.036 |
| E(T2) SA-CASSCF / eV | 2.168 |
| f(S1) SA-CASSCF | 0.00069755 |
| f(S2) SA-CASSCF | 0.524250407 |
| E(S1) SC-NEVPT2 / eV | 2.104 |
| E(S2) SC-NEVPT2 / eV | 2.832 |
| E(T1) SC-NEVPT2 / eV | 2.032 |
| E(T2) SC-NEVPT2 / eV | 2.176 |
| f(S1) SC-NEVPT2 | 0.000690741 |
| f(S2) SC-NEVPT2 | 0.424404907 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ALUTOQ |
| SMILES | Brc1ccc(C=CC=CC(=Se )N2CCCC2)cc1 |
| InChI | InChI=1S/C15H16BrNSe/c16-14-9-7-13(8-10-14)5-1-2-6-15(18)17-11-3-4-12-17/h1-2,5-10H,3-4,11-12H2 |
| Molecular Formula | C15 H16 Br1 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ALUTOQ&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* |