Published April 29, 2026
| Version v1.0
Dataset
Open
HUXKOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUXKOC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(99.5 MB)
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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 | 4.744 |
| E(S2) SA-CASSCF / eV | 7.827 |
| E(T1) SA-CASSCF / eV | 3.65 |
| E(T2) SA-CASSCF / eV | 4.772 |
| f(S1) SA-CASSCF | 0.000366423 |
| f(S2) SA-CASSCF | 0.003833702 |
| E(S1) SC-NEVPT2 / eV | 5.199 |
| E(S2) SC-NEVPT2 / eV | 8.203 |
| E(T1) SC-NEVPT2 / eV | 4.305 |
| E(T2) SC-NEVPT2 / eV | 4.871 |
| f(S1) SC-NEVPT2 | 0.000401606 |
| f(S2) SC-NEVPT2 | 0.004017713 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUXKOC |
| SMILES | CC(C)c1cccc(C(C)C)c1N(C)C(=Se )N(C)c1c(cccc1C(C)C)C(C)C |
| InChI | InChI=1S/C27H40N2Se/c1-17(2)21-13-11-14-22(18(3)4)25(21)28(9)27(30)29(10)26-23(19(5)6)15-12-16-24(26)20(7)8/h11-20H,1-10H3 |
| Molecular Formula | C27 H40 N2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUXKOC&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* |