Published April 29, 2026
| Version v1.0
Dataset
Open
WEZJIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEZJIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.8b00558 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.574 |
| E(S2) SA-CASSCF / eV | 4.466 |
| E(T1) SA-CASSCF / eV | 2.433 |
| E(T2) SA-CASSCF / eV | 2.605 |
| f(S1) SA-CASSCF | 0.007758916 |
| f(S2) SA-CASSCF | 0.057512848 |
| E(S1) SC-NEVPT2 / eV | 2.788 |
| E(S2) SC-NEVPT2 / eV | 3.705 |
| E(T1) SC-NEVPT2 / eV | 2.648 |
| E(T2) SC-NEVPT2 / eV | 2.967 |
| f(S1) SC-NEVPT2 | 0.008402799 |
| f(S2) SC-NEVPT2 | 0.047719816 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEZJIX |
| SMILES | O=C(C(=Se )N1CCCCC1)C1=CC=CN1 |
| InChI | InChI=1S/C11H14N2OSe/c14-10(9-5-4-6-12-9)11(15)13-7-2-1-3-8-13/h4-6,12H,1-3,7-8H2 |
| Molecular Formula | C11 H14 N2 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEZJIX&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* |