Published April 29, 2026
| Version v1.0
Dataset
Open
WOKCEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of WOKCEF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:52e4c3b92f1510e829cc506a9a9cf921
|
27.5 MB | Download |
|
md5:c9f4766f7776d8b6760acc0dd1a10ac5
|
1.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.mencom.2008.11.002 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.988 |
| E(S2) SA-CASSCF / eV | 4.763 |
| E(T1) SA-CASSCF / eV | 1.821 |
| E(T2) SA-CASSCF / eV | 3.279 |
| f(S1) SA-CASSCF | 0.046447267 |
| f(S2) SA-CASSCF | 0.025128956 |
| E(S1) SC-NEVPT2 / eV | 4.061 |
| E(S2) SC-NEVPT2 / eV | 4.409 |
| E(T1) SC-NEVPT2 / eV | 2.013 |
| E(T2) SC-NEVPT2 / eV | 3.467 |
| f(S1) SC-NEVPT2 | 0.047306212 |
| f(S2) SC-NEVPT2 | 0.023260505 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WOKCEF |
| SMILES | CC1(C)C(=O)C(=Cc2ccccc2)C(=N1=O)C(F)(F)F |
| InChI | InChI=1S/C14H12F3NO2/c1-13(2)12(19)10(8-9-6-4-3-5-7-9)11(18(13)20)14(15,16)17/h3-8H,1-2H3 |
| Molecular Formula | C14 H12 F3 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WOKCEF&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* |