Published April 29, 2026
| Version v1.0
Dataset
Open
LAXCEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAXCEU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja210180q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.594 |
| E(S2) SA-CASSCF / eV | 5.985 |
| E(T1) SA-CASSCF / eV | 2.349 |
| E(T2) SA-CASSCF / eV | 3.536 |
| f(S1) SA-CASSCF | 0.000781559 |
| f(S2) SA-CASSCF | 0.005046002 |
| E(S1) SC-NEVPT2 / eV | 2.864 |
| E(S2) SC-NEVPT2 / eV | 5.739 |
| E(T1) SC-NEVPT2 / eV | 2.623 |
| E(T2) SC-NEVPT2 / eV | 3.841 |
| f(S1) SC-NEVPT2 | 0.000862714 |
| f(S2) SC-NEVPT2 | 0.004838381 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAXCEU |
| SMILES | CN(C)C(N- S(=O)(=O)c1ccc(Br)cc1)=C(N+ #N)c1ccccc1 |
| InChI | InChI=1S/C16H15BrN4O2S/c1-21(2)16(15(19-18)12-6-4-3-5-7-12)20-24(22,23)14-10-8-13(17)9-11-14/h3-11H,1-2H3 |
| Molecular Formula | C16 H15 Br1 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAXCEU&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* |