Published April 29, 2026
| Version v1.0
Dataset
Open
CEFXOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEFXOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.3 MB)
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md5:99de41cf015b55b4dfb870cd564da2ae
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990 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.200501078 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.182 |
| E(S2) SA-CASSCF / eV | 6.407 |
| E(T1) SA-CASSCF / eV | 3.559 |
| E(T2) SA-CASSCF / eV | 3.812 |
| f(S1) SA-CASSCF | 4.21e-05 |
| f(S2) SA-CASSCF | 0.067738592 |
| E(S1) SC-NEVPT2 / eV | 2.786 |
| E(S2) SC-NEVPT2 / eV | 4.273 |
| E(T1) SC-NEVPT2 / eV | 3.343 |
| E(T2) SC-NEVPT2 / eV | 3.756 |
| f(S1) SC-NEVPT2 | 2.26e-05 |
| f(S2) SC-NEVPT2 | 0.045174252 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEFXOB |
| SMILES | FC(F)(F)C1=CSC(S1)=C1SC=C(S1)C(F)(F)F |
| InChI | InChI=1S/C8H2F6S4/c9-7(10,11)3-1-15-5(17-3)6-16-2-4(18-6)8(12,13)14/h1-2H |
| Molecular Formula | C8 H2 F6 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEFXOB&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* |