Published April 29, 2026
| Version v1.0
Dataset
Open
SAKGOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAKGOA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.62.639 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.352 |
| E(S2) SA-CASSCF / eV | 5.912 |
| E(T1) SA-CASSCF / eV | 2.428 |
| E(T2) SA-CASSCF / eV | 3.215 |
| f(S1) SA-CASSCF | 5.65e-06 |
| f(S2) SA-CASSCF | 1.67e-06 |
| E(S1) SC-NEVPT2 / eV | 2.767 |
| E(S2) SC-NEVPT2 / eV | 6.103 |
| E(T1) SC-NEVPT2 / eV | 2.587 |
| E(T2) SC-NEVPT2 / eV | 2.733 |
| f(S1) SC-NEVPT2 | 4.66e-06 |
| f(S2) SC-NEVPT2 | 1.73e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAKGOA |
| SMILES | CSi (C)(C)C(=C=C=C(Si (C)(C)C)Si (C)(C)C)Si (C)(C)C |
| InChI | InChI=1S/C16H36Si4/c1-17(2,3)15(18(4,5)6)13-14-16(19(7,8)9)20(10,11)12/h1-12H3 |
| Molecular Formula | C16 H36 Si4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAKGOA&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* |