Published April 29, 2026
| Version v1.0
Dataset
Open
HUXLET
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUXLET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(47.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:af8753b2501f324612a95e2cc49bc0ac
|
47.6 MB | Download |
|
md5:bd6d26a017ba7b34b4f54172a85752d2
|
2.3 kB | Download |
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 | 2.532 |
| E(S2) SA-CASSCF / eV | 5.062 |
| E(T1) SA-CASSCF / eV | 2.428 |
| E(T2) SA-CASSCF / eV | 2.57 |
| f(S1) SA-CASSCF | 3.8e-05 |
| f(S2) SA-CASSCF | 0.443960623 |
| E(S1) SC-NEVPT2 / eV | 2.86 |
| E(S2) SC-NEVPT2 / eV | 3.502 |
| E(T1) SC-NEVPT2 / eV | 2.789 |
| E(T2) SC-NEVPT2 / eV | 2.98 |
| f(S1) SC-NEVPT2 | 4.29e-05 |
| f(S2) SC-NEVPT2 | 0.307146001 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUXLET |
| SMILES | CC(C)N(C(C)C)C(=Se )N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C19H24N2Se/c1-15(2)20(16(3)4)19(22)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16H,1-4H3 |
| Molecular Formula | C19 H24 N2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUXLET&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* |