Published April 29, 2026
| Version v1.0
Dataset
Open
ZOKPAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZOKPAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/hc.520060309 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.663 |
| E(S2) SA-CASSCF / eV | 5.044 |
| E(T1) SA-CASSCF / eV | 2.507 |
| E(T2) SA-CASSCF / eV | 2.751 |
| f(S1) SA-CASSCF | 0.002324576 |
| f(S2) SA-CASSCF | 0.347400548 |
| E(S1) SC-NEVPT2 / eV | 2.731 |
| E(S2) SC-NEVPT2 / eV | 4.024 |
| E(T1) SC-NEVPT2 / eV | 2.586 |
| E(T2) SC-NEVPT2 / eV | 2.958 |
| f(S1) SC-NEVPT2 | 0.002383799 |
| f(S2) SC-NEVPT2 | 0.277165454 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZOKPAQ |
| SMILES | Se =C(N1CCCCC1)c1ccccc1 |
| InChI | InChI=1S/C12H15NSe/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2 |
| Molecular Formula | C12 H15 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZOKPAQ&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* |