Published April 29, 2026
| Version v1.0
Dataset
Open
JEKHUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of JEKHUF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7b16cf567766423f745f86701203bfe8
|
52.6 MB | Download |
|
md5:932b89700d08d205d9135051fa6b377e
|
2.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7QO00805H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.276 |
| E(S2) SA-CASSCF / eV | 6.178 |
| E(T1) SA-CASSCF / eV | 3.158 |
| E(T2) SA-CASSCF / eV | 4.381 |
| f(S1) SA-CASSCF | 0.531886002 |
| f(S2) SA-CASSCF | 1.106992069 |
| E(S1) SC-NEVPT2 / eV | 4.056 |
| E(S2) SC-NEVPT2 / eV | 4.165 |
| E(T1) SC-NEVPT2 / eV | 2.914 |
| E(T2) SC-NEVPT2 / eV | 4.013 |
| f(S1) SC-NEVPT2 | 0.419905661 |
| f(S2) SC-NEVPT2 | 0.726760297 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JEKHUF |
| SMILES | S=C(NN=Cc1cc2CCCN3CCCc(c1)c23)Nc1ccccc1 |
| InChI | InChI=1S/C20H22N4S/c25-20(22-18-8-2-1-3-9-18)23-21-14-15-12-16-6-4-10-24-11-5-7-17(13-15)19(16)24/h1-3,8-9,12-14H,4-7,10-11H2,(H2,22,23,25) |
| Molecular Formula | C20 H22 N4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JEKHUF&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* |