Published April 29, 2026
| Version v1.0
Dataset
Open
GATFUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of GATFUE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2011.12.034 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.402 |
| E(S2) SA-CASSCF / eV | 4.595 |
| E(T1) SA-CASSCF / eV | 3.861 |
| E(T2) SA-CASSCF / eV | 3.986 |
| f(S1) SA-CASSCF | 0.077641294 |
| f(S2) SA-CASSCF | 0.002863144 |
| E(S1) SC-NEVPT2 / eV | 2.881 |
| E(S2) SC-NEVPT2 / eV | 2.937 |
| E(T1) SC-NEVPT2 / eV | 2.722 |
| E(T2) SC-NEVPT2 / eV | 3.289 |
| f(S1) SC-NEVPT2 | 0.051789591 |
| f(S2) SC-NEVPT2 | 0.001795316 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GATFUE |
| SMILES | CCCCSC1=C(SCCCC)SC(S1)=C1Sc2c(Cl)nnc(Cl)c2S1 |
| InChI | InChI=1S/C16H18Cl2N2S6/c1-3-5-7-21-13-14(22-8-6-4-2)26-16(25-13)15-23-9-10(24-15)12(18)20-19-11(9)17/h3-8H2,1-2H3 |
| Molecular Formula | C16 H18 Cl2 N2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GATFUE&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* |