Published April 29, 2026
| Version v1.0
Dataset
Open
GEDFOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEDFOL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jorganchem.2005.10.027 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.925 |
| E(S2) SA-CASSCF / eV | 6.042 |
| E(T1) SA-CASSCF / eV | 4.459 |
| E(T2) SA-CASSCF / eV | 4.55 |
| f(S1) SA-CASSCF | 0.049158425 |
| f(S2) SA-CASSCF | 0.032162016 |
| E(S1) SC-NEVPT2 / eV | 5.151 |
| E(S2) SC-NEVPT2 / eV | 5.571 |
| E(T1) SC-NEVPT2 / eV | 4.267 |
| E(T2) SC-NEVPT2 / eV | 4.579 |
| f(S1) SC-NEVPT2 | 0.042733239 |
| f(S2) SC-NEVPT2 | 0.02965709 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEDFOL |
| SMILES | CC(C)(C)CN1c2ccccc2N(CC(C)(C)C)Si 1(Cl)Si 1(N(CC(C)(C)C)c2ccccc2N1CC(C)(C)C)Si (Cl)(Cl)Cl |
| InChI | InChI=1S/C32H52Cl4N4Si3/c1-29(2,3)21-37-25-17-13-14-18-26(25)38(22-30(4,5)6)42(37,36)43(41(33,34)35)39(23-31(7,8)9)27-19-15-16-20-28(27)40(43)24-32(10,11)12/h13-20H,21-24H2,1-12H3 |
| Molecular Formula | C32 H52 Cl4 N4 Si3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEDFOL&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* |