Published April 29, 2026
| Version v1.0
Dataset
Open
GATGEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of GATGEP. 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 | 5.204 |
| E(S2) SA-CASSCF / eV | 5.353 |
| E(T1) SA-CASSCF / eV | 3.698 |
| E(T2) SA-CASSCF / eV | 3.714 |
| f(S1) SA-CASSCF | 0.000525573 |
| f(S2) SA-CASSCF | 0.115279259 |
| E(S1) SC-NEVPT2 / eV | 2.963 |
| E(S2) SC-NEVPT2 / eV | 3.329 |
| E(T1) SC-NEVPT2 / eV | 3.259 |
| E(T2) SC-NEVPT2 / eV | 3.543 |
| f(S1) SC-NEVPT2 | 0.000299251 |
| f(S2) SC-NEVPT2 | 0.071681885 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GATGEP |
| SMILES | CCCCSC1=C(SCCCC)SC(S1)=C1Sc2c(OC)nnc(OC)c2S1 |
| InChI | InChI=1S/C18H24N2O2S6/c1-5-7-9-23-15-16(24-10-8-6-2)28-18(27-15)17-25-11-12(26-17)14(22-4)20-19-13(11)21-3/h5-10H2,1-4H3 |
| Molecular Formula | C18 H24 N2 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GATGEP&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* |