Published April 29, 2026
| Version v1.0
Dataset
Open
AGEWIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of AGEWIU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo3015648 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.217 |
| E(S2) SA-CASSCF / eV | 4.964 |
| E(T1) SA-CASSCF / eV | 2.598 |
| E(T2) SA-CASSCF / eV | 3.296 |
| f(S1) SA-CASSCF | 0.305494485 |
| f(S2) SA-CASSCF | 0.173773718 |
| E(S1) SC-NEVPT2 / eV | 3.268 |
| E(S2) SC-NEVPT2 / eV | 3.863 |
| E(T1) SC-NEVPT2 / eV | 2.415 |
| E(T2) SC-NEVPT2 / eV | 2.838 |
| f(S1) SC-NEVPT2 | 0.236767168 |
| f(S2) SC-NEVPT2 | 0.135227089 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AGEWIU |
| SMILES | CSi (C)(C)C#Cc1c2ccccc2c(C#CSi (C)(C)C)c2c1c1c(C#CSi (C)(C)C)c3ccccc3c(C#CSi (C)(C)C)c21 |
| InChI | InChI=1S/C40H44Si4/c1-41(2,3)25-21-33-29-17-13-14-18-30(29)34(22-26-42(4,5)6)38-37(33)39-35(23-27-43(7,8)9)31-19-15-16-20-32(31)36(40(38)39)24-28-44(10,11)12/h13-20H,1-12H3 |
| Molecular Formula | C40 H44 Si4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AGEWIU&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* |