Published April 29, 2026
| Version v1.0
Dataset
Open
HUXLIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUXLIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201502315 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.726 |
| E(S2) SA-CASSCF / eV | 5.054 |
| E(T1) SA-CASSCF / eV | 2.61 |
| E(T2) SA-CASSCF / eV | 2.812 |
| f(S1) SA-CASSCF | 0.000148796 |
| f(S2) SA-CASSCF | 0.496835038 |
| E(S1) SC-NEVPT2 / eV | 3.022 |
| E(S2) SC-NEVPT2 / eV | 3.917 |
| E(T1) SC-NEVPT2 / eV | 2.946 |
| E(T2) SC-NEVPT2 / eV | 3.189 |
| f(S1) SC-NEVPT2 | 0.000164999 |
| f(S2) SC-NEVPT2 | 0.385012599 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUXLIX |
| SMILES | CC(C)N(C(C)C)C(=Se )N(C(C)C)c1ccccc1 |
| InChI | InChI=1S/C16H26N2Se/c1-12(2)17(13(3)4)16(19)18(14(5)6)15-10-8-7-9-11-15/h7-14H,1-6H3 |
| Molecular Formula | C16 H26 N2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUXLIX&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* |