Published April 29, 2026
| Version v1.0
Dataset
Open
KOLLEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOLLEE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201402327 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.2 |
| E(S2) SA-CASSCF / eV | 6.36 |
| E(T1) SA-CASSCF / eV | 3.35 |
| E(T2) SA-CASSCF / eV | 3.438 |
| f(S1) SA-CASSCF | 0.856658258 |
| f(S2) SA-CASSCF | 0.007328854 |
| E(S1) SC-NEVPT2 / eV | 3.02 |
| E(S2) SC-NEVPT2 / eV | 3.346 |
| E(T1) SC-NEVPT2 / eV | 2.933 |
| E(T2) SC-NEVPT2 / eV | 3.038 |
| f(S1) SC-NEVPT2 | 0.417300039 |
| f(S2) SC-NEVPT2 | 0.003856009 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOLLEE |
| SMILES | Fc1ccc(F)c(SC2=C(SC(S2)=C2SC(=C(S2)Sc2cc(F)ccc2F)Sc2cc(F)ccc2F)Sc2cc(F)ccc2F)c1 |
| InChI | InChI=1S/C30H12F8S8/c31-13-1-5-17(35)21(9-13)39-25-26(40-22-10-14(32)2-6-18(22)36)44-29(43-25)30-45-27(41-23-11-15(33)3-7-19(23)37)28(46-30)42-24-12-16(34)4-8-20(24)38/h1-12H |
| Molecular Formula | C30 H12 F8 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOLLEE&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* |