Published April 29, 2026
| Version v1.0
Dataset
Open
FEVXOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEVXOW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(51.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8OB00415C (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.73 |
| E(S2) SA-CASSCF / eV | 6.107 |
| E(T1) SA-CASSCF / eV | 3.594 |
| E(T2) SA-CASSCF / eV | 4.414 |
| f(S1) SA-CASSCF | 0.032697212 |
| f(S2) SA-CASSCF | 0.124940819 |
| E(S1) SC-NEVPT2 / eV | 2.807 |
| E(S2) SC-NEVPT2 / eV | 2.879 |
| E(T1) SC-NEVPT2 / eV | 2.699 |
| E(T2) SC-NEVPT2 / eV | 3.408 |
| f(S1) SC-NEVPT2 | 0.019901938 |
| f(S2) SC-NEVPT2 | 0.057431707 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEVXOW |
| SMILES | COc1cc2SC3=C(SC(S3)=C3SC(=C(SC)S3)SC)Sc2cc1OC |
| InChI | InChI=1S/C16H14O2S8/c1-17-7-5-9-10(6-8(7)18-2)22-14-13(21-9)25-16(26-14)15-23-11(19-3)12(20-4)24-15/h5-6H,1-4H3 |
| Molecular Formula | C16 H14 O2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEVXOW&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* |