Published April 29, 2026
| Version v1.0
Dataset
Open
GATFOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of GATFOY. Full dataset available here: BenchmarkSet1500.csv.
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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 | 5.041 |
| E(S2) SA-CASSCF / eV | 6.042 |
| E(T1) SA-CASSCF / eV | 3.548 |
| E(T2) SA-CASSCF / eV | 3.762 |
| f(S1) SA-CASSCF | 0.031446705 |
| f(S2) SA-CASSCF | 0.079190946 |
| E(S1) SC-NEVPT2 / eV | 3.999 |
| E(S2) SC-NEVPT2 / eV | 5.054 |
| E(T1) SC-NEVPT2 / eV | 3.735 |
| E(T2) SC-NEVPT2 / eV | 3.808 |
| f(S1) SC-NEVPT2 | 0.031532906 |
| f(S2) SC-NEVPT2 | 0.052413972 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GATFOY |
| SMILES | CCCCSC1=C(SCCCC)SC(S1)=C1Sc2c(Oc3ccccc3)nnc(Oc3ccccc3)c2S1 |
| InChI | InChI=1S/C28H28N2O2S6/c1-3-5-17-33-25-26(34-18-6-4-2)38-28(37-25)27-35-21-22(36-27)24(32-20-15-11-8-12-16-20)30-29-23(21)31-19-13-9-7-10-14-19/h7-16H,3-6,17-18H2,1-2H3 |
| Molecular Formula | C28 H28 N2 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GATFOY&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* |