Published April 29, 2026
| Version v1.0
Dataset
Open
HUXLOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUXLOD. 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 | 3.084 |
| E(S2) SA-CASSCF / eV | 4.624 |
| E(T1) SA-CASSCF / eV | 3.024 |
| E(T2) SA-CASSCF / eV | 3.125 |
| f(S1) SA-CASSCF | 1.39e-05 |
| f(S2) SA-CASSCF | 0.317236136 |
| E(S1) SC-NEVPT2 / eV | 2.838 |
| E(S2) SC-NEVPT2 / eV | 4.118 |
| E(T1) SC-NEVPT2 / eV | 2.772 |
| E(T2) SC-NEVPT2 / eV | 2.93 |
| f(S1) SC-NEVPT2 | 1.28e-05 |
| f(S2) SC-NEVPT2 | 0.282518367 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUXLOD |
| SMILES | CC(C)N(C(C)C)C(=Se )N1C(C)(C)CCCC1(C)C |
| InChI | InChI=1S/C16H32N2Se/c1-12(2)17(13(3)4)14(19)18-15(5,6)10-9-11-16(18,7)8/h12-13H,9-11H2,1-8H3 |
| Molecular Formula | C16 H32 N2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUXLOD&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* |