Published April 29, 2026
| Version v1.0
Dataset
Open
YEJKAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEJKAC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(56.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e49b80ee66101c791a6eb50cc4985b93
|
56.7 MB | Download |
|
md5:0ba2dd8eabf729ecbfd0ae3506b33842
|
2.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.cc1pw3c1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.742 |
| E(S2) SA-CASSCF / eV | 5.543 |
| E(T1) SA-CASSCF / eV | 3.107 |
| E(T2) SA-CASSCF / eV | 3.864 |
| f(S1) SA-CASSCF | 3.736931273 |
| f(S2) SA-CASSCF | 3.5e-08 |
| E(S1) SC-NEVPT2 / eV | 3.516 |
| E(S2) SC-NEVPT2 / eV | 4.512 |
| E(T1) SC-NEVPT2 / eV | 2.744 |
| E(T2) SC-NEVPT2 / eV | 3.418 |
| f(S1) SC-NEVPT2 | 2.77078298 |
| f(S2) SC-NEVPT2 | 2.8e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEJKAC |
| SMILES | CSc1ccc(cc1)C#Cc1c(F)c(F)c(C#Cc2ccc(SC)cc2)c(F)c1F |
| InChI | InChI=1S/C24H14F4S2/c1-29-17-9-3-15(4-10-17)7-13-19-21(25)23(27)20(24(28)22(19)26)14-8-16-5-11-18(30-2)12-6-16/h3-6,9-12H,1-2H3 |
| Molecular Formula | C24 H14 F4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEJKAC&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* |